FMO DATABASE

FMODB ID: 5GJ3Z

Calculation Name: 4BTS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BTS

Chain ID: A

ChEMBL ID:

UniProt ID: P06147

Base Structure: X-ray

Registration Date: 2025-10-06

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	54
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-270661.999205
FMO2-HF: Nuclear repulsion	246746.207599
FMO2-HF: Total energy	-23915.791606
FMO2-MP2: Total energy	-23981.409623

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
116.374	119.379	-0.008	-1.364	-1.632	-0.002

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.943

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	4	LYS	1	0.995	0.998	3.545	40.128	42.985	-0.007	-1.354	-1.496	-0.002
4	A	5	LEU	0	0.090	0.043	5.140	4.456	4.604	-0.001	-0.010	-0.136	0.000
5	A	6	TRP	0	0.033	0.034	7.614	4.167	4.167	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.921	0.945	9.506	19.620	19.620	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.032	-0.016	10.037	1.901	1.901	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.024	0.008	12.925	1.199	1.199	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.040	0.021	16.295	0.053	0.053	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.860	0.915	17.054	17.422	17.422	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.011	0.002	21.179	0.134	0.134	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.080	0.042	23.516	0.558	0.558	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.025	0.016	25.834	-0.308	-0.308	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.925	0.943	26.936	10.133	10.133	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.752	-0.862	21.350	-15.078	-15.078	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.029	0.010	22.774	-0.331	-0.331	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.928	0.978	24.885	10.393	10.393	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.947	-0.981	23.464	-13.580	-13.580	0.000	0.000	0.000	0.000
19	A	20	CYS	-1	-0.860	-0.750	27.388	-9.636	-9.636	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.944	0.964	28.674	9.337	9.337	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.009	-0.006	29.500	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	23	CYS	0	0.000	-0.066	29.402	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.113	0.069	25.914	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.042	-0.034	26.192	-0.223	-0.223	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.879	0.909	21.243	14.073	14.073	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.061	-0.024	28.422	0.292	0.292	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.031	-0.026	31.678	0.192	0.192	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.021	0.001	29.874	0.223	0.223	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.006	-0.002	33.885	0.078	0.078	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.043	-0.011	32.865	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.881	0.962	35.571	7.246	7.246	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.050	0.012	38.839	0.162	0.162	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.847	-0.915	32.985	-9.478	-9.478	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.009	0.004	34.643	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.034	0.010	30.820	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.061	0.022	32.138	-0.191	-0.191	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.134	-0.120	32.737	0.244	0.244	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.986	0.971	34.712	8.448	8.448	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.908	0.955	34.280	9.235	9.235	0.000	0.000	0.000	0.000
40	A	41	CYS	0	0.122	0.037	33.202	0.191	0.191	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.036	-0.009	36.899	0.150	0.150	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.932	0.952	39.299	7.458	7.458	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.937	-0.955	37.804	-8.242	-8.242	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.030	0.003	36.707	0.221	0.221	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.027	0.003	40.650	0.095	0.095	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.013	0.002	43.549	0.070	0.070	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.024	0.011	40.918	0.178	0.178	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.083	-0.041	38.660	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.058	0.045	42.671	0.046	0.046	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.074	-0.048	42.168	0.123	0.123	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.017	0.013	46.741	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.899	0.948	49.939	6.229	6.229	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.009	-0.007	51.529	0.088	0.088	0.000	0.000	0.000	0.000
54	A	55	ARG	0	0.056	0.043	53.571	-0.247	-0.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)