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4ah9

Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification

Method: X-RAY DIFFRACTION
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1. Protein Identity and Related Structures Protein Identity & Related Structures

INTEGRASE

HUMAN IMMUNODEFICIENCY VIRUS

UniProt P12497

State in the Current Structure

Assembly Physical composition Protein state Molecular copy count Associated components Data consistency
1 Protein homooligomer Homooligomer Protein 2 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE × 2 SULFATE ION × 10 1,2-ETHANEDIOL × 9 CHLORIDE ION × 4 GLYCEROL × 2 TRIS(HYDROXYETHYL)AMINOMETHANE × 2 water × 2 Consistent with protein count

Other States of the Same Protein in the Database

Monomer
1b92 1b9d 1b9f 2gol 2gon 2gon 2gon 2gon 2h3f 2h3i 2h3q 2h3v

39 assemblies; showing the first 12

Homodimer
1a43 1a8o 1aum 1b92 1b9d 1b9f 1baj 1bhl 1bis 1biu 1biu 1itg

67 assemblies; showing the first 12

Homotetramer
4ipy 8a1p 8a1q 8buv 8cbr 8cbs 8cbt 8cbu 8cbv 8t5b 8v9c

11 assemblies

Other homooligomers
1bi4 1bl3 3h47 3h4e 3h4e 3mge 4qnb 8f22 8f22 8vc0 8vc0 8vxv

22 assemblies; showing the first 12

Heteromeric or nucleic-acid complex
1afv 1ak4 1ak4 2b4j 2b4j 2xv6 2xv6 2xxm 3av9 3ava 3avb 3avc

73 assemblies; showing the first 12

View Construct and Data Evidence
UniProt name POL_HV1N5
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 21–183； UniProt 1197–1359 Author chain B； PDBConstruct 21–183； UniProt 1197–1359

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id4ah9
Deposition date deposition_date2012-02-06
Structure title titleParallel screening of a low molecular weight compound library: do differences in methodology affect hit identification
Keywords keywordsTRANSFERASE, FRAGMENT SCREENING; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

4ah9__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

4ah9__assembly_1__model_1 | I(q)

10-2 10-1 105 106 107 q (1/Angstrom) I(q)
100 plotted points; both axes use logarithmic scales.

4ah9__assembly_1__model_1 | P(r) · Pending

The new assembly/model P(r) has not been calculated yet This placeholder does not display legacy data r (Angstrom) P(r)
P(r) will be calculated and displayed separately for the same assembly/model.
Rg（Guinier）19.82 Å
Rg (electron density)18.61 Å
Total Rg19.62 Å
Atom count2509
Residues304
Excluded volume44400 ų
Maximum q0.500 Å⁻¹
Assembly Model Structure unit Oligomeric description Status CRYSOL Actions
1 1 4ah9__assembly_1__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (8)

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6. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd4ah9a_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamilyc.55.3 — Ribonuclease H-like
Family Family familyc.55.3.2 — Retroviral integrase, catalytic domain
Domain ID domain_idd4ah9b_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.55 — Ribonuclease H-like motif
Superfamily Superfamily superfamilyc.55.3 — Ribonuclease H-like
Family Family familyc.55.3.2 — Retroviral integrase, catalytic domain

CATH v4.4 (2 domains)

Domain ID domain_id4ah9A00
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily10 — Ribonuclease H-like superfamily/Ribonuclease H
Domain ID domain_id4ah9B00
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology420 — Nucleotidyltransferase; domain 5
Homologous superfamily homologous superfamily10 — Ribonuclease H-like superfamily/Ribonuclease H
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7. Citations (1)