FMO DATABASE

FMODB ID: K8GK3

Calculation Name: 3HV2-B-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HV2

Chain ID: B

ChEMBL ID:

UniProt ID: Q4K707

Base Structure: X-ray

Registration Date: 2025-10-04

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1134719.550972
FMO2-HF: Nuclear repulsion	1085622.178456
FMO2-HF: Total energy	-49097.372516
FMO2-MP2: Total energy	-49244.234796

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:11:ARG)

Summations of interaction energy for fragment #1(A:11:ARG)

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.
-548.241	-556.523	57.769	-24.753	-24.736	-0.289

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.588 / q_NPA : 1.733

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	13	PRO	0	0.061	0.039	1.981	-28.789	-26.914	5.728	-3.194	-4.410	-0.037
4	A	14	GLU	-1	-0.860	-0.912	2.526	-75.691	-73.789	1.462	-0.923	-2.441	0.001
5	A	15	ILE	0	0.016	0.011	4.280	3.194	3.300	-0.001	-0.012	-0.093	0.000
46	A	56	GLU	-1	-0.782	-0.855	1.803	-169.756	-172.287	22.345	-10.033	-9.782	-0.121
47	A	57	VAL	0	-0.051	-0.056	4.239	5.035	5.200	-0.001	-0.022	-0.142	0.000
48	A	58	ASP	-1	-0.762	-0.822	1.724	-180.506	-190.412	28.237	-10.534	-7.797	-0.132
49	A	59	LEU	0	0.013	0.007	4.571	9.991	10.098	-0.001	-0.035	-0.071	0.000
6	A	16	LEU	0	-0.040	-0.019	7.720	2.768	2.768	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.027	-0.001	10.630	1.633	1.633	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.020	-0.001	14.093	1.025	1.025	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.736	-0.871	17.133	-24.992	-24.992	0.000	0.000	0.000	0.000
10	A	20	SER	0	0.034	0.028	20.659	0.182	0.182	0.000	0.000	0.000	0.000
11	A	21	GLN	0	-0.068	-0.030	23.954	0.430	0.430	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.820	-0.904	23.253	-26.431	-26.431	0.000	0.000	0.000	0.000
13	A	23	VAL	0	0.005	-0.009	23.118	-0.769	-0.769	0.000	0.000	0.000	0.000
14	A	24	ILE	0	-0.029	-0.010	20.888	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.023	0.018	17.449	-1.143	-1.143	0.000	0.000	0.000	0.000
16	A	26	GLN	0	0.007	0.000	18.875	-1.030	-1.030	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.964	0.982	20.760	22.122	22.122	0.000	0.000	0.000	0.000
18	A	28	LEU	0	0.024	0.014	16.240	-0.560	-0.560	0.000	0.000	0.000	0.000
19	A	29	GLN	0	-0.008	-0.006	16.137	-0.590	-0.590	0.000	0.000	0.000	0.000
20	A	30	GLN	0	-0.034	0.000	17.177	-0.653	-0.653	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.011	0.005	17.430	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.004	-0.007	12.519	-1.204	-1.204	0.000	0.000	0.000	0.000
23	A	33	SER	0	-0.054	-0.038	13.327	-2.230	-2.230	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.041	-0.014	14.890	-0.976	-0.976	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.008	0.023	12.269	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	36	PRO	0	-0.040	-0.013	8.531	-1.030	-1.030	0.000	0.000	0.000	0.000
27	A	37	TYR	0	0.044	0.003	6.966	-7.186	-7.186	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.051	-0.017	5.085	8.855	8.855	0.000	0.000	0.000	0.000
29	A	39	LEU	0	0.032	0.029	7.307	-1.532	-1.532	0.000	0.000	0.000	0.000
30	A	40	HIS	1	0.799	0.884	7.011	63.696	63.696	0.000	0.000	0.000	0.000
31	A	41	PHE	0	0.067	0.027	11.787	0.100	0.100	0.000	0.000	0.000	0.000
32	A	42	ALA	0	0.015	0.014	15.314	0.435	0.435	0.000	0.000	0.000	0.000
33	A	43	ARG	1	0.862	0.911	17.622	24.906	24.906	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.845	-0.929	20.243	-25.124	-25.124	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.076	0.023	18.768	-1.529	-1.529	0.000	0.000	0.000	0.000
36	A	46	THR	0	-0.008	0.006	18.283	-1.261	-1.261	0.000	0.000	0.000	0.000
37	A	47	GLN	0	0.032	0.009	18.152	-2.028	-2.028	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.016	0.008	14.696	-1.931	-1.931	0.000	0.000	0.000	0.000
39	A	49	LEU	0	0.010	0.003	13.536	-2.585	-2.585	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.001	0.006	14.425	-0.384	-0.384	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.055	-0.017	11.830	-1.744	-1.744	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.001	-0.009	8.711	-3.299	-3.299	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.018	0.013	9.841	-2.270	-2.270	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.084	-0.058	11.284	0.765	0.765	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.848	0.922	8.003	47.604	47.604	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.015	-0.012	8.035	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.002	0.009	11.243	2.163	2.163	0.000	0.000	0.000	0.000
52	A	62	SER	0	0.011	-0.010	14.303	0.135	0.135	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.013	0.011	17.636	0.975	0.975	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.023	0.007	21.250	-0.426	-0.426	0.000	0.000	0.000	0.000
55	A	65	HIS	0	-0.023	-0.024	23.716	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.006	-0.005	19.951	-0.483	-0.483	0.000	0.000	0.000	0.000
57	A	67	PRO	0	-0.011	-0.013	24.084	0.601	0.601	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.026	-0.016	25.301	0.328	0.328	0.000	0.000	0.000	0.000
59	A	69	MET	0	-0.024	0.010	21.388	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.802	-0.866	23.012	-23.779	-23.779	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.061	0.019	20.313	-0.826	-0.826	0.000	0.000	0.000	0.000
62	A	72	PRO	0	-0.017	-0.017	19.833	-1.278	-1.278	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.018	-0.027	20.924	-0.294	-0.294	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.033	-0.009	16.649	-0.548	-0.548	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.010	-0.018	14.940	-1.448	-1.448	0.000	0.000	0.000	0.000
66	A	76	ALA	0	0.059	0.046	16.391	-1.235	-1.235	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.827	0.904	17.359	28.793	28.793	0.000	0.000	0.000	0.000
68	A	78	ILE	0	-0.034	-0.034	11.739	-0.726	-0.726	0.000	0.000	0.000	0.000
69	A	79	HIS	0	-0.053	-0.012	13.313	-3.778	-3.778	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.003	-0.007	15.022	-0.378	-0.378	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.023	0.007	13.952	1.920	1.920	0.000	0.000	0.000	0.000
72	A	82	TYR	0	-0.024	-0.028	9.497	-0.978	-0.978	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.071	0.052	10.581	-2.626	-2.626	0.000	0.000	0.000	0.000
74	A	84	SER	0	0.029	0.017	7.947	1.414	1.414	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.033	-0.003	7.287	-4.724	-4.724	0.000	0.000	0.000	0.000
76	A	86	THR	0	0.044	0.010	8.527	5.936	5.936	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.806	0.900	10.610	36.859	36.859	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.010	-0.012	13.311	1.755	1.755	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.016	0.012	15.859	0.026	0.026	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.014	-0.003	17.999	0.457	0.457	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.005	-0.015	20.531	0.377	0.377	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.003	0.006	24.145	0.145	0.145	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.847	-0.901	27.396	-18.756	-18.756	0.000	0.000	0.000	0.000
84	A	94	PRO	0	-0.011	-0.004	28.004	-0.733	-0.733	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.798	-0.907	30.049	-18.239	-18.239	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.014	-0.002	29.347	-0.649	-0.649	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.903	0.950	29.608	16.846	16.846	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.019	0.019	26.157	-0.633	-0.633	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.001	-0.005	24.955	-1.007	-1.007	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.005	0.001	24.826	-0.745	-0.745	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.855	0.937	24.116	22.095	22.095	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.022	-0.002	20.881	-0.821	-0.821	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.030	-0.008	20.575	-1.235	-1.235	0.000	0.000	0.000	0.000
94	A	104	ASN	0	-0.016	-0.022	21.913	-0.953	-0.953	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.892	-0.950	22.363	-22.387	-22.387	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.012	-0.015	18.701	-0.882	-0.882	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.877	-0.913	17.170	-31.446	-31.446	0.000	0.000	0.000	0.000
98	A	108	ILE	0	-0.093	-0.042	16.584	-1.881	-1.881	0.000	0.000	0.000	0.000
99	A	109	TYR	0	0.068	0.042	14.809	1.222	1.222	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.828	0.889	16.774	33.461	33.461	0.000	0.000	0.000	0.000
101	A	111	TYR	0	0.011	0.007	18.589	-0.351	-0.351	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.003	0.009	18.892	0.422	0.422	0.000	0.000	0.000	0.000
103	A	113	SER	0	0.014	-0.001	22.184	0.274	0.274	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.775	0.883	22.237	24.128	24.128	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.021	-0.032	25.433	0.653	0.653	0.000	0.000	0.000	0.000
106	A	116	TRP	0	0.001	-0.008	21.123	0.171	0.171	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.801	-0.898	23.815	-23.686	-23.686	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.855	-0.941	21.132	-27.685	-27.685	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.053	-0.027	20.116	-1.859	-1.859	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.887	-0.951	20.379	-27.105	-27.105	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.031	-0.011	16.633	-1.413	-1.413	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.009	-0.012	15.392	-2.423	-2.423	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.063	-0.023	15.738	-2.373	-2.373	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.005	0.004	16.277	-1.467	-1.467	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.006	-0.007	11.660	-1.871	-1.871	0.000	0.000	0.000	0.000
116	A	126	ARG	1	0.907	0.966	11.502	31.571	31.571	0.000	0.000	0.000	0.000
117	A	127	GLN	0	0.018	0.017	12.751	-1.570	-1.570	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.022	0.014	11.323	-0.677	-0.677	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.040	-0.033	6.275	-3.642	-3.642	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.915	-0.954	9.004	-53.065	-53.065	0.000	0.000	0.000	0.000
121	A	131	HIS	0	-0.073	-0.034	11.729	0.741	0.741	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.006	-0.003	5.067	5.016	5.016	0.000	0.000	0.000	0.000
123	A	133	HIS	0	-0.108	-0.044	7.027	-11.808	-11.808	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.082	-0.052	8.510	0.639	0.639	0.000	0.000	0.000	0.000
125	A	135	GLU	-2	-1.872	-1.903	9.802	-87.556	-87.556	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)