FMO DATABASE

FMODB ID: 7K49K

Calculation Name: 3B4M-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B4M

Chain ID: D

ChEMBL ID:

UniProt ID: Q86U42

Base Structure: X-ray

Registration Date: 2025-10-05

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-497455.374893
FMO2-HF: Nuclear repulsion	466939.435489
FMO2-HF: Total energy	-30515.939405
FMO2-MP2: Total energy	-30605.354722

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:169:ALA)

Summations of interaction energy for fragment #1(A:169:ALA)

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.
47.601	52.754	0.326	-2.226	-3.252	-0.012

Interaction energy analysis for fragmet #1(A:169:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.922

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	171	ALA	0	0.025	0.008	3.415	5.373	7.088	-0.001	-0.740	-0.973	-0.002
4	A	172	ARG	1	0.714	0.830	3.101	60.565	62.712	0.310	-0.978	-1.478	-0.008
5	A	173	SER	0	-0.026	-0.018	3.782	5.275	5.752	-0.001	-0.185	-0.292	0.000
51	A	219	GLU	-1	-0.825	-0.881	3.455	-62.144	-61.330	0.018	-0.323	-0.509	-0.002
6	A	174	ILE	0	0.018	0.026	6.211	1.523	1.523	0.000	0.000	0.000	0.000
7	A	175	TYR	0	-0.029	-0.011	9.773	-0.377	-0.377	0.000	0.000	0.000	0.000
8	A	176	VAL	0	0.031	0.010	11.836	0.978	0.978	0.000	0.000	0.000	0.000
9	A	177	GLY	0	0.051	0.015	14.893	0.373	0.373	0.000	0.000	0.000	0.000
10	A	178	ASN	0	-0.049	-0.034	17.642	0.683	0.683	0.000	0.000	0.000	0.000
11	A	179	VAL	0	0.027	0.026	16.902	0.378	0.378	0.000	0.000	0.000	0.000
12	A	180	ASP	-1	-0.810	-0.888	20.021	-12.457	-12.457	0.000	0.000	0.000	0.000
13	A	181	TYR	0	-0.015	-0.036	21.605	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	182	GLY	0	-0.033	-0.009	23.152	0.164	0.164	0.000	0.000	0.000	0.000
15	A	183	ALA	0	-0.045	-0.017	20.064	0.137	0.137	0.000	0.000	0.000	0.000
16	A	184	THR	0	-0.018	-0.036	20.094	-0.622	-0.622	0.000	0.000	0.000	0.000
17	A	185	ALA	0	-0.002	-0.025	15.675	-0.440	-0.440	0.000	0.000	0.000	0.000
18	A	186	GLU	-1	-0.917	-0.954	17.155	-14.020	-14.020	0.000	0.000	0.000	0.000
19	A	187	GLU	-1	-0.770	-0.844	19.628	-13.210	-13.210	0.000	0.000	0.000	0.000
20	A	188	LEU	0	0.001	-0.011	15.033	-0.213	-0.213	0.000	0.000	0.000	0.000
21	A	189	GLU	-1	-0.855	-0.893	14.480	-18.836	-18.836	0.000	0.000	0.000	0.000
22	A	190	ALA	0	0.024	0.009	16.215	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	191	HIS	0	-0.055	-0.028	18.594	0.497	0.497	0.000	0.000	0.000	0.000
24	A	192	PHE	0	0.024	-0.006	14.177	-0.205	-0.205	0.000	0.000	0.000	0.000
25	A	193	HIS	1	0.847	0.907	15.658	16.021	16.021	0.000	0.000	0.000	0.000
26	A	194	GLY	0	-0.019	-0.006	17.265	0.161	0.161	0.000	0.000	0.000	0.000
27	A	195	CYS	0	-0.054	-0.008	14.308	0.316	0.316	0.000	0.000	0.000	0.000
28	A	196	GLY	0	0.032	0.033	14.017	-0.917	-0.917	0.000	0.000	0.000	0.000
29	A	197	SER	0	-0.011	-0.011	11.644	0.769	0.769	0.000	0.000	0.000	0.000
30	A	198	VAL	0	0.031	0.018	10.056	-2.653	-2.653	0.000	0.000	0.000	0.000
31	A	199	ASN	0	-0.031	0.002	5.570	5.043	5.043	0.000	0.000	0.000	0.000
32	A	200	ARG	1	0.925	0.955	6.578	31.746	31.746	0.000	0.000	0.000	0.000
33	A	201	VAL	0	0.052	0.046	9.250	-1.319	-1.319	0.000	0.000	0.000	0.000
34	A	202	THR	0	-0.050	-0.031	8.530	0.063	0.063	0.000	0.000	0.000	0.000
35	A	203	ILE	0	0.035	0.014	11.051	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	204	LEU	0	-0.025	0.002	11.442	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	205	CYS	0	-0.020	-0.018	15.744	0.566	0.566	0.000	0.000	0.000	0.000
38	A	206	ASP	-1	-0.835	-0.895	19.564	-14.701	-14.701	0.000	0.000	0.000	0.000
39	A	207	LYS	1	0.810	0.895	22.062	11.394	11.394	0.000	0.000	0.000	0.000
40	A	208	PHE	0	0.046	0.012	21.751	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	209	SER	0	0.030	0.024	26.356	0.236	0.236	0.000	0.000	0.000	0.000
42	A	210	GLY	0	0.016	0.014	29.439	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	211	HIS	0	0.046	0.022	29.164	-0.436	-0.436	0.000	0.000	0.000	0.000
44	A	212	PRO	0	0.003	0.016	23.902	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	213	LYS	1	0.878	0.918	21.253	13.801	13.801	0.000	0.000	0.000	0.000
46	A	214	GLY	0	0.057	0.021	18.945	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	215	PHE	0	-0.044	-0.011	12.429	0.429	0.429	0.000	0.000	0.000	0.000
48	A	216	ALA	0	0.028	0.016	13.126	0.208	0.208	0.000	0.000	0.000	0.000
49	A	217	TYR	0	-0.009	-0.009	7.609	-0.824	-0.824	0.000	0.000	0.000	0.000
50	A	218	ILE	0	0.006	0.012	9.557	0.737	0.737	0.000	0.000	0.000	0.000
52	A	220	PHE	0	0.061	0.015	6.281	3.831	3.831	0.000	0.000	0.000	0.000
53	A	221	SER	0	-0.037	-0.031	6.058	-5.690	-5.690	0.000	0.000	0.000	0.000
54	A	222	ASP	-1	-0.851	-0.921	7.467	-31.290	-31.290	0.000	0.000	0.000	0.000
55	A	223	LYS	1	0.917	0.928	5.905	36.861	36.861	0.000	0.000	0.000	0.000
56	A	224	GLU	-1	-0.943	-0.959	8.328	-19.989	-19.989	0.000	0.000	0.000	0.000
57	A	225	SER	0	0.022	0.003	10.442	1.158	1.158	0.000	0.000	0.000	0.000
58	A	226	VAL	0	-0.003	0.019	7.493	1.059	1.059	0.000	0.000	0.000	0.000
59	A	227	ARG	1	0.946	0.970	10.833	23.179	23.179	0.000	0.000	0.000	0.000
60	A	228	THR	0	0.001	-0.002	13.874	1.606	1.606	0.000	0.000	0.000	0.000
61	A	229	SER	0	-0.018	-0.035	13.033	0.845	0.845	0.000	0.000	0.000	0.000
62	A	230	LEU	0	0.002	-0.009	13.746	0.616	0.616	0.000	0.000	0.000	0.000
63	A	231	ALA	0	-0.018	0.000	16.996	0.901	0.901	0.000	0.000	0.000	0.000
64	A	232	LEU	0	-0.014	-0.001	17.323	0.744	0.744	0.000	0.000	0.000	0.000
65	A	233	ASP	-1	-0.775	-0.861	18.985	-15.843	-15.843	0.000	0.000	0.000	0.000
66	A	234	GLU	-1	-0.919	-0.958	20.218	-12.551	-12.551	0.000	0.000	0.000	0.000
67	A	235	SER	0	-0.054	-0.033	21.179	0.741	0.741	0.000	0.000	0.000	0.000
68	A	236	LEU	0	-0.014	-0.026	23.513	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	237	PHE	0	0.033	0.029	19.831	0.043	0.043	0.000	0.000	0.000	0.000
70	A	238	ARG	1	0.768	0.836	22.298	12.780	12.780	0.000	0.000	0.000	0.000
71	A	239	GLY	0	0.002	0.009	25.500	0.292	0.292	0.000	0.000	0.000	0.000
72	A	240	ARG	1	0.826	0.899	24.076	12.473	12.473	0.000	0.000	0.000	0.000
73	A	241	GLN	0	0.025	0.018	24.447	-0.377	-0.377	0.000	0.000	0.000	0.000
74	A	242	ILE	0	-0.009	0.021	18.205	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	243	LYS	1	0.806	0.892	18.973	15.245	15.245	0.000	0.000	0.000	0.000
76	A	244	VAL	0	-0.036	-0.015	14.529	-1.059	-1.059	0.000	0.000	0.000	0.000
77	A	245	ILE	0	0.019	0.012	13.908	0.688	0.688	0.000	0.000	0.000	0.000
78	A	246	PRO	0	-0.024	-0.026	10.121	-1.502	-1.502	0.000	0.000	0.000	0.000
79	A	247	LYS	0	-0.066	-0.015	4.882	10.178	10.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:169:ALA)