FMO DATABASE

FMODB ID: V6R21

Calculation Name: 2Z0R-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | chloride ion

Ligand 3-letter code: SO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Z0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKU6

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-705060.163567
FMO2-HF: Nuclear repulsion	667097.95243
FMO2-HF: Total energy	-37962.211137
FMO2-MP2: Total energy	-38073.267796

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-76.696	-66.48	6.73	-5.91	-11.036	-0.048

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.938

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	7	GLY	0	0.028	0.018	3.566	8.111	9.682	-0.009	-0.669	-0.893	0.001
4	A	8	THR	0	0.014	0.009	4.599	-5.395	-5.346	-0.001	-0.014	-0.033	0.000
5	A	9	TRP	0	-0.033	-0.016	2.246	-1.465	0.997	1.587	-1.076	-2.974	-0.010
28	A	32	ILE	0	-0.024	-0.002	4.078	0.458	0.677	0.001	-0.029	-0.192	0.000
30	A	34	THR	0	-0.007	-0.026	3.953	-7.525	-7.207	0.000	-0.063	-0.255	0.000
58	A	62	LYS	1	0.862	0.948	4.452	51.246	51.357	-0.001	-0.017	-0.093	0.000
75	A	79	VAL	0	-0.009	-0.011	2.779	-2.433	-1.582	0.249	-0.194	-0.906	-0.001
87	A	91	ALA	0	0.012	0.022	3.275	-1.078	-0.780	0.026	-0.068	-0.256	0.000
88	A	92	ARG	1	0.857	0.914	5.336	22.599	22.614	-0.001	-0.001	-0.012	0.000
92	A	96	LEU	0	-0.009	-0.005	2.324	-2.591	-3.328	3.729	-0.592	-2.401	-0.004
93	A	97	LEU	0	-0.059	-0.028	5.128	-0.465	-0.463	-0.001	-0.002	0.001	0.000
95	A	99	GLU	-1	-0.939	-0.971	2.847	-74.702	-69.645	1.151	-3.185	-3.022	-0.034
6	A	10	TYR	0	0.015	0.003	6.409	5.498	5.498	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.013	0.002	8.200	-1.778	-1.778	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.036	0.016	10.421	1.315	1.315	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.905	-0.925	13.885	-17.453	-17.453	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.068	0.039	16.719	0.297	0.297	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.866	-0.923	20.337	-11.635	-11.635	0.000	0.000	0.000	0.000
12	A	16	PRO	0	-0.040	-0.039	20.242	-0.759	-0.759	0.000	0.000	0.000	0.000
13	A	17	GLY	0	-0.038	-0.012	17.525	0.255	0.255	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.879	-0.931	17.256	-13.926	-13.926	0.000	0.000	0.000	0.000
15	A	19	HIS	1	0.854	0.899	13.559	17.869	17.869	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.055	0.027	14.669	0.561	0.561	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.018	0.007	14.138	-1.303	-1.303	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.036	-0.014	14.948	0.847	0.847	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.846	-0.907	16.714	-13.281	-13.281	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.017	-0.020	16.985	0.511	0.511	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.053	-0.025	14.125	-0.575	-0.575	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.000	0.011	17.052	0.712	0.712	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.781	-0.886	13.750	-17.484	-17.484	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.816	0.907	16.539	14.226	14.226	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.013	-0.007	11.623	-1.101	-1.101	0.000	0.000	0.000	0.000
26	A	30	SER	0	0.025	-0.015	10.721	0.606	0.606	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.031	-0.010	8.635	-0.639	-0.639	0.000	0.000	0.000	0.000
29	A	33	TRP	0	-0.041	-0.021	6.399	-0.706	-0.706	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.044	-0.026	6.009	3.054	3.054	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.919	0.945	9.547	20.498	20.498	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.879	-0.932	12.210	-16.655	-16.655	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.044	-0.021	10.394	0.966	0.966	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.020	0.016	10.826	0.815	0.815	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.862	-0.930	12.641	-16.463	-16.463	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.029	0.021	16.152	1.075	1.075	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.011	-0.015	14.257	0.946	0.946	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.003	0.011	16.240	0.651	0.651	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.011	0.006	18.036	0.815	0.815	0.000	0.000	0.000	0.000
41	A	45	HIS	0	-0.046	-0.022	18.955	1.022	1.022	0.000	0.000	0.000	0.000
42	A	46	HIS	1	0.756	0.870	17.865	15.319	15.319	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.083	0.039	21.083	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.007	-0.017	24.091	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.023	-0.005	19.813	0.166	0.166	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.036	0.022	22.076	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	51	MET	0	-0.059	-0.010	17.819	-0.593	-0.593	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.872	0.931	17.803	15.502	15.502	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.014	0.000	12.981	-0.764	-0.764	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.078	-0.049	13.693	0.481	0.481	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.011	-0.019	11.203	-1.556	-1.556	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.006	0.001	8.524	1.322	1.322	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.877	-0.950	8.424	-26.908	-26.908	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.018	-0.006	9.702	-1.274	-1.274	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.852	0.910	8.810	26.902	26.902	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.084	0.038	10.388	-0.308	-0.308	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.001	-0.006	12.027	0.816	0.816	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.801	-0.894	8.978	-20.474	-20.474	0.000	0.000	0.000	0.000
60	A	64	ALA	0	-0.070	-0.030	11.270	1.193	1.193	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.023	0.010	7.648	0.615	0.615	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.016	0.010	6.144	0.870	0.870	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.960	0.974	10.220	18.318	18.318	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.016	0.003	13.872	1.101	1.101	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.007	0.003	9.276	0.850	0.850	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.026	0.016	13.366	0.729	0.729	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.059	-0.038	14.907	1.146	1.146	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.028	0.006	16.153	0.762	0.762	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.004	-0.004	17.573	0.419	0.419	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.032	-0.002	11.824	0.120	0.120	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.898	-0.956	12.833	-17.479	-17.479	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.056	-0.029	9.248	-1.390	-1.390	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.006	0.002	5.095	1.349	1.349	0.000	0.000	0.000	0.000
74	A	78	MET	0	0.002	-0.001	6.941	-1.440	-1.440	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.806	-0.911	5.428	-39.549	-39.549	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.013	0.009	8.015	2.536	2.536	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.987	0.996	10.719	22.411	22.411	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.036	0.011	14.310	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.014	0.013	17.201	-0.449	-0.449	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.038	-0.018	12.845	-0.570	-0.570	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.015	0.012	16.278	0.997	0.997	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.909	0.942	13.700	16.195	16.195	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.035	0.023	11.113	-0.777	-0.777	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.001	0.007	6.227	-2.924	-2.924	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.012	-0.005	7.261	0.038	0.038	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.001	-0.006	6.763	-2.908	-2.908	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.959	0.972	8.638	17.285	17.285	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.831	-0.925	6.029	-25.979	-25.979	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.961	-0.990	8.722	-21.138	-21.138	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.086	-0.054	5.310	-0.359	-0.359	0.000	0.000	0.000	0.000
97	A	101	ARG	0	-0.008	0.025	7.593	-2.319	-2.319	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:5:LEU)