FMO DATABASE

FMODB ID: Y1KV2

Calculation Name: 7KMV-M-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7KMV

Chain ID: M

ChEMBL ID:

UniProt ID:

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1216237.925032
FMO2-HF: Nuclear repulsion	1163538.064235
FMO2-HF: Total energy	-52699.860797
FMO2-MP2: Total energy	-52853.936379

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-78.252	-74.549	-0.016	-1.853	-1.832	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.914

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	4	ALA	0	0.013	0.017	3.413	6.115	9.740	-0.015	-1.839	-1.770	-0.006
4	A	5	ILE	0	0.027	0.026	4.837	-5.082	-5.004	-0.001	-0.014	-0.062	0.000
5	A	6	LYS	1	0.840	0.938	5.663	39.169	39.169	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.001	0.002	8.579	0.285	0.285	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.038	0.042	12.140	0.612	0.612	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.077	-0.054	12.817	-1.959	-1.959	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.041	0.019	15.557	0.048	0.048	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.055	-0.008	19.244	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.006	0.014	21.657	0.139	0.139	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.053	-0.045	20.708	-1.105	-1.105	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.026	0.035	21.795	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.041	0.030	21.548	-0.698	-0.698	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.046	-0.022	19.695	-0.181	-0.181	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.901	-0.968	14.301	-20.660	-20.660	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.041	-0.008	15.280	-0.109	-0.109	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.771	-0.886	9.125	-33.825	-33.825	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.015	0.056	12.403	0.836	0.836	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.002	0.018	8.415	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.027	-0.019	6.840	1.866	1.866	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.005	0.005	9.846	0.238	0.238	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.053	-0.022	12.874	-0.265	-0.265	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.858	0.905	14.967	14.109	14.109	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.030	0.013	16.319	-0.422	-0.422	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.806	-0.861	18.963	-14.081	-14.081	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.021	-0.007	22.121	0.468	0.468	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.008	-0.001	20.891	-0.784	-0.784	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.863	0.937	23.558	11.812	11.812	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.007	-0.006	24.051	-0.537	-0.537	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.068	-0.030	26.736	0.260	0.260	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.005	-0.009	28.491	-0.351	-0.351	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.053	0.028	30.973	0.333	0.333	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.849	-0.898	33.967	-8.738	-8.738	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.052	-0.002	29.368	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.001	-0.002	24.601	0.132	0.132	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.831	-0.934	26.758	-10.524	-10.524	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.025	-0.022	24.764	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.004	0.004	19.761	0.175	0.175	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.831	-0.892	21.844	-12.379	-12.379	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.005	0.002	17.659	0.123	0.123	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.003	0.004	19.782	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.018	-0.016	14.420	-0.268	-0.268	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.016	-0.005	17.660	0.399	0.399	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.775	0.852	10.526	22.646	22.646	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.018	-0.017	8.658	0.134	0.134	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.002	0.008	15.313	0.579	0.579	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.009	0.007	17.007	0.912	0.912	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.004	-0.015	18.036	-0.575	-0.575	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.884	-0.929	15.102	-18.372	-18.372	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.007	-0.016	19.688	0.307	0.307	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.005	0.013	15.054	-0.729	-0.729	0.000	0.000	0.000	0.000
53	A	54	HIS	1	0.826	0.891	19.603	12.422	12.422	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.019	0.006	15.437	-0.318	-0.318	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.089	0.044	21.456	0.287	0.287	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.013	0.007	24.288	0.066	0.066	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.071	-0.042	27.894	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.024	0.029	30.765	0.329	0.329	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.041	0.029	31.560	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.945	-0.981	33.084	-8.740	-8.740	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.026	-0.015	31.204	-0.287	-0.287	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.869	0.943	30.199	9.950	9.950	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.894	-0.968	27.672	-11.429	-11.429	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.023	0.003	25.652	0.413	0.413	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.034	0.015	26.238	-0.507	-0.507	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.029	-0.017	22.517	0.293	0.293	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.873	-0.923	26.262	-10.099	-10.099	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.886	-0.941	26.526	-11.719	-11.719	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.018	-0.013	25.491	0.371	0.371	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.760	-0.826	25.486	-11.434	-11.434	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.004	-0.011	20.456	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.011	0.005	19.306	0.510	0.510	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.019	0.009	19.523	-0.744	-0.744	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.006	0.008	21.211	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.011	0.010	17.337	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.928	-0.969	21.426	-11.961	-11.961	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.033	0.005	24.141	0.029	0.029	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.025	0.022	25.607	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.019	0.002	23.111	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.034	-0.011	26.081	0.402	0.402	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.909	-0.947	28.846	-9.992	-9.992	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.016	-0.042	31.052	0.238	0.238	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.076	-0.048	32.409	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.041	0.030	33.518	0.092	0.092	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.052	-0.016	28.720	-0.297	-0.297	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.019	-0.010	25.456	0.044	0.044	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.003	0.002	24.917	-0.523	-0.523	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.023	-0.006	21.560	0.169	0.169	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.010	-0.008	25.381	0.287	0.287	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.761	0.867	27.625	9.968	9.968	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.022	-0.014	21.816	-0.535	-0.535	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.025	0.012	25.148	0.563	0.563	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.024	-0.001	20.604	-0.739	-0.739	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.022	0.005	23.582	0.604	0.604	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.002	-0.021	23.604	-0.600	-0.600	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.016	0.006	25.159	0.246	0.246	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.735	0.858	26.823	11.365	11.365	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.810	0.871	28.557	11.212	11.212	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.013	0.012	28.122	-0.444	-0.444	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.037	-0.016	25.342	0.357	0.357	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.051	0.034	27.277	-0.489	-0.489	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.033	-0.020	29.509	0.218	0.218	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.017	-0.016	27.795	0.389	0.389	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.056	0.037	29.528	-0.361	-0.361	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.010	-0.011	31.380	0.115	0.115	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.020	-0.011	32.239	0.184	0.184	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.879	-0.923	31.434	-9.809	-9.809	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.016	-0.024	30.872	0.176	0.176	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.052	-0.010	26.248	0.186	0.186	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.011	0.015	26.851	-0.382	-0.382	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.021	-0.018	20.923	-0.309	-0.309	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.003	-0.006	22.572	0.307	0.307	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.041	-0.010	16.345	-0.563	-0.563	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.039	0.012	19.823	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.059	-0.028	17.316	-0.404	-0.404	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.020	-0.013	19.900	0.434	0.434	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.954	-0.977	20.263	-14.378	-14.378	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.045	0.000	17.420	-1.001	-1.001	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.908	0.955	15.506	20.162	20.162	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.018	-0.015	14.984	-1.729	-1.729	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.040	-0.025	12.416	0.833	0.833	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.029	0.002	12.479	-0.558	-0.558	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.019	-0.004	13.363	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.034	-0.023	10.748	-2.012	-2.012	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.038	0.004	13.091	0.995	0.995	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.804	0.913	15.679	16.189	16.189	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.013	0.001	18.503	0.454	0.454	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.043	0.020	21.649	-0.163	-0.163	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.043	-0.017	25.011	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.015	0.013	26.596	0.297	0.297	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.000	0.002	20.812	-0.530	-0.530	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.820	-0.922	21.696	-12.928	-12.928	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.015	-0.017	18.474	0.109	0.109	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.005	0.010	17.122	-0.419	-0.419	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.025	0.007	13.906	0.336	0.336	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.010	0.010	13.180	0.187	0.187	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.057	-0.074	5.860	-5.176	-5.176	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.002	0.003	10.128	2.477	2.477	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.074	-0.040	10.605	-2.800	-2.800	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.034	0.022	13.016	1.206	1.206	0.000	0.000	0.000	0.000
141	A	142	ASN	-1	-0.847	-0.930	16.106	-17.009	-17.009	0.000	0.000	0.000	0.000

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