FMO DATABASE

FMODB ID: 97NJ2

Calculation Name: 2P6H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YBS9

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1127202.438546
FMO2-HF: Nuclear repulsion	1075780.623855
FMO2-HF: Total energy	-51421.814692
FMO2-MP2: Total energy	-51573.441792

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:1:MET)

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

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.
-104.881	-98.766	6.374	-4.311	-8.176	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.891

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	3	THR	0	-0.019	-0.040	3.487	4.600	6.322	0.004	-0.615	-1.110	-0.001
130	A	130	LEU	0	-0.016	-0.006	2.612	-3.321	-2.399	1.212	-0.356	-1.778	0.000
131	A	131	TYR	0	-0.030	-0.036	3.998	5.925	6.382	0.000	-0.106	-0.350	0.000
132	A	132	LEU	0	-0.019	-0.026	2.405	-27.445	-24.518	5.142	-3.266	-4.803	-0.038
133	A	133	GLY	0	0.008	-0.005	3.493	9.375	9.425	0.017	0.038	-0.104	0.000
134	A	134	GLU	-2	-1.698	-1.783	4.853	-67.766	-67.729	-0.001	-0.006	-0.031	0.000
4	A	4	GLY	0	0.009	0.012	5.508	1.564	1.564	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.021	-0.007	9.308	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.026	0.016	12.177	0.496	0.496	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.014	0.020	15.959	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.044	-0.033	18.990	0.061	0.061	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.958	0.995	21.526	10.676	10.676	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.003	-0.012	24.251	0.316	0.316	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.932	-0.978	26.868	-9.901	-9.901	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.939	0.959	30.169	8.890	8.890	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.874	0.953	29.935	8.343	8.343	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	0.002	29.558	-0.168	-0.168	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.004	-0.020	27.986	0.232	0.232	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.044	0.031	25.875	-0.387	-0.387	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	-0.010	24.080	0.252	0.252	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.753	-0.843	22.837	-13.812	-13.812	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.038	-0.025	18.535	0.066	0.066	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.020	-0.037	18.611	-0.889	-0.889	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.068	0.039	17.938	-0.830	-0.830	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.942	0.979	17.565	14.270	14.270	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.035	-0.016	13.076	-1.376	-1.376	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.916	-0.965	13.435	-17.772	-17.772	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.946	-0.962	14.881	-17.423	-17.423	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.012	-0.007	6.289	-0.639	-0.639	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.016	-0.007	8.865	-2.213	-2.213	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.037	-0.029	10.711	-1.012	-1.012	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.081	-0.040	10.693	0.390	0.390	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.051	-0.017	5.965	-1.883	-1.883	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.032	-0.007	8.375	-1.869	-1.869	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.021	0.001	7.788	0.389	0.389	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.010	-0.017	8.541	3.382	3.382	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.035	-0.048	9.734	3.536	3.536	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.050	0.025	7.895	-2.871	-2.871	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.080	-0.033	7.252	3.734	3.734	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.041	0.033	6.445	-4.647	-4.647	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.040	-0.027	7.260	2.888	2.888	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.032	0.017	9.389	-1.432	-1.432	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.015	-0.009	6.231	1.917	1.917	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.040	0.027	12.551	-0.387	-0.387	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.025	0.005	13.411	0.259	0.259	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.048	-0.041	15.043	0.683	0.683	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.068	0.032	18.769	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.010	-0.001	21.374	0.191	0.191	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.005	-0.009	20.752	0.291	0.291	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.031	0.020	19.973	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.050	-0.015	15.824	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.041	0.029	19.310	0.095	0.095	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.047	-0.030	18.537	-0.496	-0.496	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.041	-0.022	21.675	0.697	0.697	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.861	-0.929	24.962	-10.366	-10.366	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	-0.018	26.252	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.789	-0.878	28.241	-8.653	-8.653	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.014	-0.024	32.065	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.925	0.956	33.632	8.164	8.164	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.053	0.039	30.519	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.080	-0.037	27.691	-0.205	-0.205	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.967	-0.973	31.367	-8.331	-8.331	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.889	-0.952	34.411	-8.340	-8.340	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.043	-0.023	28.045	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.032	-0.019	30.641	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.804	-0.884	32.255	-7.856	-7.856	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.027	0.011	30.907	0.068	0.068	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.028	0.007	27.885	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.787	0.898	31.846	8.231	8.231	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.924	-0.966	34.917	-7.704	-7.704	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.052	-0.014	31.956	0.159	0.159	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.080	-0.059	29.895	0.097	0.097	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.943	0.974	33.162	7.730	7.730	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.032	0.008	33.466	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.037	-0.009	35.342	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.018	0.019	37.326	0.223	0.223	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.033	-0.013	38.372	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.006	-0.008	34.626	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.970	0.960	35.858	7.369	7.369	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.027	0.018	28.957	0.182	0.182	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.004	-0.008	33.846	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.074	-0.023	36.455	0.132	0.132	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.047	-0.022	31.385	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.813	-0.884	29.866	-9.356	-9.356	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.043	-0.033	33.065	0.152	0.152	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.002	-0.031	28.457	0.104	0.104	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.033	0.021	29.268	-0.276	-0.276	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.024	-0.015	29.935	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.016	0.008	26.682	-0.164	-0.164	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.008	0.007	24.569	-0.636	-0.636	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.033	-0.009	25.646	-0.227	-0.227	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.012	27.218	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.064	-0.033	19.620	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.046	-0.042	22.610	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.051	-0.018	23.971	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.060	-0.017	22.181	0.126	0.126	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.024	0.023	19.606	-0.348	-0.348	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.871	-0.946	15.750	-15.507	-15.507	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.041	-0.031	12.659	-1.150	-1.150	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.912	0.953	13.802	17.160	17.160	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.021	0.018	10.371	-1.218	-1.218	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.018	-0.015	11.531	1.967	1.967	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.001	0.002	11.381	-1.716	-1.716	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.025	0.017	10.034	1.076	1.076	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.005	0.003	12.162	-0.555	-0.555	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.004	0.006	14.516	1.138	1.138	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.023	-0.012	12.998	0.968	0.968	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.882	0.946	14.059	14.726	14.726	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.059	0.031	13.207	-0.821	-0.821	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.057	-0.026	15.151	1.600	1.600	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	-0.007	17.188	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	-0.004	19.866	0.313	0.313	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.020	-0.023	23.631	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.032	0.015	26.143	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.042	-0.009	21.690	-0.390	-0.390	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.889	0.941	21.799	12.118	12.118	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.028	0.004	15.743	0.065	0.065	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.014	0.000	19.912	0.156	0.156	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.027	0.007	18.745	-0.215	-0.215	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.014	0.001	21.463	0.628	0.628	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.690	-0.800	23.509	-11.665	-11.665	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.029	0.000	24.301	0.517	0.517	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.844	-0.913	26.661	-9.521	-9.521	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.023	0.050	27.891	-0.150	-0.150	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.104	-0.044	28.624	0.352	0.352	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.853	0.882	24.777	10.574	10.574	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.860	-0.928	21.489	-13.035	-13.035	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.748	0.855	20.305	11.919	11.919	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.011	-0.023	14.171	-0.233	-0.233	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.014	0.003	13.663	0.363	0.363	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.016	-0.015	9.192	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.007	-0.001	9.065	1.234	1.234	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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