FMO DATABASE

FMODB ID: KQ293

Calculation Name: 5MMM-j-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5MMM

Chain ID: j

ChEMBL ID:

UniProt ID: P19954

Base Structure: ElectronMicroscopy

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-686651.189065
FMO2-HF: Nuclear repulsion	646343.345747
FMO2-HF: Total energy	-40307.843319
FMO2-MP2: Total energy	-40424.22209

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:97:GLN)

Summations of interaction energy for fragment #1(A:97:GLN)

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.
-12.725	-7.948	0.225	-2.165	-2.837	-0.013

Interaction energy analysis for fragmet #1(A:97:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.925

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

Sort

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	99	ILE	0	0.064	0.041	3.547	-5.653	-3.729	-0.006	-0.928	-0.990	0.000
76	A	172	PRO	0	-0.040	-0.007	3.141	4.451	5.116	0.031	-0.225	-0.472	-0.001
99	A	195	LEU	-1	-0.879	-0.936	2.893	-63.052	-60.864	0.200	-1.012	-1.375	-0.012
4	A	100	ARG	1	0.748	0.840	6.309	31.879	31.879	0.000	0.000	0.000	0.000
5	A	101	ILE	0	0.091	0.049	9.050	0.313	0.313	0.000	0.000	0.000	0.000
6	A	102	LYS	1	0.872	0.943	12.551	18.433	18.433	0.000	0.000	0.000	0.000
7	A	103	LEU	0	0.059	0.047	15.386	0.473	0.473	0.000	0.000	0.000	0.000
8	A	104	ARG	1	0.767	0.842	18.804	15.801	15.801	0.000	0.000	0.000	0.000
9	A	105	SER	0	0.037	0.004	21.933	0.317	0.317	0.000	0.000	0.000	0.000
10	A	106	TYR	0	-0.018	-0.006	25.526	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	107	TRP	0	-0.017	-0.012	28.929	0.379	0.379	0.000	0.000	0.000	0.000
12	A	108	VAL	0	-0.014	-0.006	27.767	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	109	PRO	0	0.077	0.025	27.430	-0.397	-0.397	0.000	0.000	0.000	0.000
14	A	110	LEU	0	0.023	0.027	27.105	-0.210	-0.210	0.000	0.000	0.000	0.000
15	A	111	ILE	0	-0.048	-0.015	22.112	-0.474	-0.474	0.000	0.000	0.000	0.000
16	A	112	GLU	-1	-0.921	-0.968	22.687	-12.231	-12.231	0.000	0.000	0.000	0.000
17	A	113	ASP	-1	-0.844	-0.902	23.931	-12.587	-12.587	0.000	0.000	0.000	0.000
18	A	114	SER	0	0.043	0.025	21.586	-0.678	-0.678	0.000	0.000	0.000	0.000
19	A	115	CYS	0	-0.072	-0.056	19.421	-0.820	-0.820	0.000	0.000	0.000	0.000
20	A	116	LYS	1	0.945	0.985	19.726	11.315	11.315	0.000	0.000	0.000	0.000
21	A	117	GLN	0	-0.017	-0.012	21.312	-0.583	-0.583	0.000	0.000	0.000	0.000
22	A	118	ILE	0	0.038	0.012	15.034	-0.622	-0.622	0.000	0.000	0.000	0.000
23	A	119	MET	0	-0.050	-0.024	16.713	-0.998	-0.998	0.000	0.000	0.000	0.000
24	A	120	ASP	-1	-0.879	-0.961	17.873	-14.755	-14.755	0.000	0.000	0.000	0.000
25	A	121	ALA	0	0.015	0.034	17.709	0.036	0.036	0.000	0.000	0.000	0.000
26	A	122	ALA	0	0.004	-0.015	13.481	-0.656	-0.656	0.000	0.000	0.000	0.000
27	A	123	ARG	1	0.908	0.948	14.628	14.327	14.327	0.000	0.000	0.000	0.000
28	A	124	THR	0	-0.011	-0.017	17.224	0.338	0.338	0.000	0.000	0.000	0.000
29	A	125	THR	0	-0.043	-0.012	13.265	0.040	0.040	0.000	0.000	0.000	0.000
30	A	126	ASN	0	-0.051	-0.007	14.123	-0.709	-0.709	0.000	0.000	0.000	0.000
31	A	127	ALA	0	0.049	0.044	10.139	-1.435	-1.435	0.000	0.000	0.000	0.000
32	A	128	LYS	1	0.926	0.964	10.997	23.466	23.466	0.000	0.000	0.000	0.000
33	A	129	ILE	0	0.022	0.014	11.012	-2.818	-2.818	0.000	0.000	0.000	0.000
34	A	130	MET	0	-0.077	-0.048	10.395	1.064	1.064	0.000	0.000	0.000	0.000
35	A	131	GLY	0	0.036	0.028	13.236	1.111	1.111	0.000	0.000	0.000	0.000
36	A	132	PRO	0	0.017	0.004	15.117	-1.105	-1.105	0.000	0.000	0.000	0.000
37	A	133	VAL	0	0.014	0.013	14.703	1.153	1.153	0.000	0.000	0.000	0.000
38	A	134	PRO	0	-0.018	-0.008	17.429	-0.152	-0.152	0.000	0.000	0.000	0.000
39	A	135	LEU	0	0.001	-0.006	16.011	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	136	PRO	0	0.016	-0.002	20.087	0.476	0.476	0.000	0.000	0.000	0.000
41	A	137	THR	0	-0.017	-0.014	23.585	-0.353	-0.353	0.000	0.000	0.000	0.000
42	A	138	LYS	1	0.926	0.991	23.411	13.130	13.130	0.000	0.000	0.000	0.000
43	A	139	LYS	1	0.898	0.933	26.912	8.983	8.983	0.000	0.000	0.000	0.000
44	A	140	ARG	1	0.924	0.977	28.589	10.358	10.358	0.000	0.000	0.000	0.000
45	A	141	ILE	0	0.026	0.005	33.249	0.041	0.041	0.000	0.000	0.000	0.000
46	A	142	TYR	0	0.023	0.015	33.765	-0.141	-0.141	0.000	0.000	0.000	0.000
47	A	143	CYS	0	-0.021	-0.010	39.515	0.151	0.151	0.000	0.000	0.000	0.000
48	A	144	VAL	0	0.013	0.014	43.299	0.011	0.011	0.000	0.000	0.000	0.000
49	A	145	LEU	0	0.008	-0.012	46.040	0.049	0.049	0.000	0.000	0.000	0.000
50	A	146	LYS	1	0.892	0.940	49.185	6.391	6.391	0.000	0.000	0.000	0.000
51	A	147	SER	0	-0.003	-0.014	51.094	0.045	0.045	0.000	0.000	0.000	0.000
52	A	148	PRO	0	0.013	0.009	53.515	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	149	HIS	0	0.037	0.008	54.666	0.035	0.035	0.000	0.000	0.000	0.000
54	A	150	VAL	0	0.025	0.027	57.387	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	151	HIS	0	-0.001	0.005	56.470	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	152	LYS	1	0.993	1.003	51.652	5.910	5.910	0.000	0.000	0.000	0.000
57	A	153	ASP	-1	-0.850	-0.926	52.605	-5.877	-5.877	0.000	0.000	0.000	0.000
58	A	154	ALA	0	0.002	0.012	52.557	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	155	ARG	1	0.885	0.940	47.590	6.418	6.418	0.000	0.000	0.000	0.000
60	A	156	PHE	0	-0.017	-0.017	43.378	0.082	0.082	0.000	0.000	0.000	0.000
61	A	157	HIS	0	0.043	0.025	42.011	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	158	PHE	0	0.010	0.011	37.733	0.023	0.023	0.000	0.000	0.000	0.000
63	A	159	GLU	-1	-0.759	-0.870	35.206	-8.978	-8.978	0.000	0.000	0.000	0.000
64	A	160	ILE	0	0.004	0.005	30.858	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	161	ARG	1	0.843	0.905	29.984	9.165	9.165	0.000	0.000	0.000	0.000
66	A	162	THR	0	-0.021	-0.014	24.400	0.011	0.011	0.000	0.000	0.000	0.000
67	A	163	HIS	0	0.026	0.019	24.968	-0.348	-0.348	0.000	0.000	0.000	0.000
68	A	164	GLN	0	0.002	-0.010	19.882	-0.444	-0.444	0.000	0.000	0.000	0.000
69	A	165	ARG	1	0.967	0.997	18.754	13.739	13.739	0.000	0.000	0.000	0.000
70	A	166	LEU	0	-0.015	-0.009	11.888	-0.429	-0.429	0.000	0.000	0.000	0.000
71	A	167	ILE	0	0.041	0.028	13.003	0.574	0.574	0.000	0.000	0.000	0.000
72	A	168	ASP	-1	-0.743	-0.826	8.660	-32.303	-32.303	0.000	0.000	0.000	0.000
73	A	169	ILE	0	0.026	0.006	8.841	2.168	2.168	0.000	0.000	0.000	0.000
74	A	170	LEU	0	-0.041	-0.038	6.543	-5.280	-5.280	0.000	0.000	0.000	0.000
75	A	171	TYR	0	0.048	0.007	5.042	-8.450	-8.450	0.000	0.000	0.000	0.000
77	A	173	THR	0	0.050	0.029	5.866	-2.075	-2.075	0.000	0.000	0.000	0.000
78	A	174	ALA	0	0.036	0.020	8.587	0.075	0.075	0.000	0.000	0.000	0.000
79	A	175	GLN	0	0.084	0.043	10.628	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	176	THR	0	-0.035	-0.037	9.598	0.587	0.587	0.000	0.000	0.000	0.000
81	A	177	ILE	0	-0.022	-0.013	6.572	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	178	ASP	-1	-0.883	-0.942	10.593	-20.414	-20.414	0.000	0.000	0.000	0.000
83	A	179	SER	0	-0.066	-0.038	14.269	1.461	1.461	0.000	0.000	0.000	0.000
84	A	180	LEU	0	-0.044	-0.039	11.344	0.744	0.744	0.000	0.000	0.000	0.000
85	A	181	MET	0	-0.043	-0.011	12.328	0.616	0.616	0.000	0.000	0.000	0.000
86	A	182	GLN	0	-0.029	-0.005	15.322	0.941	0.941	0.000	0.000	0.000	0.000
87	A	183	LEU	0	-0.059	-0.023	17.003	0.918	0.918	0.000	0.000	0.000	0.000
88	A	184	ASP	-1	-0.917	-0.941	19.830	-12.396	-12.396	0.000	0.000	0.000	0.000
89	A	185	LEU	0	-0.024	-0.012	18.311	0.071	0.071	0.000	0.000	0.000	0.000
90	A	186	PRO	0	0.028	0.003	22.846	0.311	0.311	0.000	0.000	0.000	0.000
91	A	187	ALA	0	0.058	0.015	25.706	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	188	GLY	0	-0.031	-0.003	27.369	0.155	0.155	0.000	0.000	0.000	0.000
93	A	189	VAL	0	-0.076	-0.038	21.575	0.110	0.110	0.000	0.000	0.000	0.000
94	A	190	ASP	-1	-0.841	-0.918	20.472	-15.375	-15.375	0.000	0.000	0.000	0.000
95	A	191	VAL	0	-0.013	-0.020	16.689	-0.302	-0.302	0.000	0.000	0.000	0.000
96	A	192	GLU	-1	-0.841	-0.889	14.679	-17.802	-17.802	0.000	0.000	0.000	0.000
97	A	193	VAL	0	0.032	0.006	9.529	-0.811	-0.811	0.000	0.000	0.000	0.000
98	A	194	LYS	1	0.900	0.949	6.826	31.688	31.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:97:GLN)