FMO DATABASE

FMODB ID: Z7Z9N

Calculation Name: 1BBO-A-Other547

Preferred Name: Human immunodeficiency virus type I enhancer-binding protein 1

Target Type: SINGLE PROTEIN

Ligand Name: alpha-aminobutyric acid | zinc ion

Ligand 3-letter code: ABA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BBO

Chain ID: A

ChEMBL ID: CHEMBL2909

UniProt ID: P15822

Base Structure: SolutionNMR

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-294662.873717
FMO2-HF: Nuclear repulsion	270046.856059
FMO2-HF: Total energy	-24616.017658
FMO2-MP2: Total energy	-24683.931987

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:LYS)

Summations of interaction energy for fragment #1(A:1:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
232.233	235.274	-0.028	-1.385	-1.629	-0.006

Interaction energy analysis for fragmet #1(A:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.824 / q_NPA : 1.907

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.054	0.015	3.826	8.213	11.254	-0.028	-1.385	-1.629	-0.006
4	A	4	CYS	-1	-0.915	-0.793	5.478	-58.500	-58.500	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.903	-0.958	5.464	-77.994	-77.994	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.885	-0.936	8.522	-36.507	-36.507	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.069	-0.093	11.923	3.087	3.087	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.083	0.051	10.444	2.262	2.262	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.079	-0.032	10.195	0.217	0.217	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.987	0.974	7.508	46.720	46.720	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.016	0.004	7.706	4.734	4.734	0.000	0.000	0.000	0.000
12	A	12	LYS	0	0.065	0.017	5.695	-5.836	-5.836	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.938	0.985	5.990	49.706	49.706	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.100	0.045	6.079	0.329	0.329	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.015	-0.032	7.111	0.903	0.903	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.001	0.021	9.980	2.353	2.353	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.048	0.040	6.196	2.280	2.280	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.976	0.988	9.059	45.028	45.028	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.918	0.951	10.406	37.479	37.479	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.034	-0.042	10.929	4.239	4.239	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.068	0.028	8.619	2.287	2.287	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.953	0.979	11.251	38.416	38.416	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.071	-0.049	14.214	3.796	3.796	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.001	-0.015	12.210	4.091	4.091	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	-0.026	15.978	0.573	0.573	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.806	-0.894	18.569	-26.600	-26.600	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.085	-0.022	18.238	1.170	1.170	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.895	0.932	20.692	27.935	27.935	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.024	0.036	23.522	0.823	0.823	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.029	-0.011	25.149	0.780	0.780	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.992	0.986	27.789	21.135	21.135	0.000	0.000	0.000	0.000
32	A	32	CYS	-1	-0.877	-0.791	30.103	-18.471	-18.471	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.003	-0.011	32.258	0.117	0.117	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.072	-0.020	34.977	0.676	0.676	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.002	-0.027	31.263	0.083	0.083	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.068	0.035	30.060	0.161	0.161	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.027	0.017	22.807	-0.880	-0.880	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.026	-0.054	25.476	0.836	0.836	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.004	-0.002	23.535	-1.387	-1.387	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.899	0.950	17.903	32.836	32.836	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.018	-0.011	21.569	0.580	0.580	0.000	0.000	0.000	0.000
42	A	42	LYS	1	1.055	1.024	24.248	19.858	19.858	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.031	0.034	26.008	0.789	0.789	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.005	-0.015	22.285	0.314	0.314	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.031	0.033	26.126	0.382	0.382	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.023	-0.034	29.267	0.864	0.864	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.933	0.964	26.627	23.309	23.309	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.032	-0.057	28.965	0.049	0.049	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	-0.010	30.774	0.597	0.597	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.928	0.974	33.284	17.924	17.924	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.021	0.025	32.955	0.550	0.550	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.958	0.971	35.007	16.058	16.058	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.017	0.005	34.835	0.377	0.377	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.836	0.887	34.148	18.222	18.222	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.044	0.022	38.071	-0.337	-0.337	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.895	0.957	39.953	14.722	14.722	0.000	0.000	0.000	0.000
57	A	57	LYS	0	0.111	0.074	41.376	0.885	0.885	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:LYS)