FMO DATABASE

FMODB ID: M29VZ

Calculation Name: 4NOH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q81JR6

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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1712673.914012
FMO2-HF: Nuclear repulsion	1646321.788444
FMO2-HF: Total energy	-66352.125568
FMO2-MP2: Total energy	-66542.799815

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-141.578	-133.696	15.097	-11.728	-11.252	-0.132

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / 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	32	GLY	0	0.056	0.037	3.603	10.036	12.292	-0.017	-1.198	-1.041	-0.002
4	A	33	ILE	0	-0.052	-0.029	4.042	-4.807	-4.645	0.000	-0.064	-0.099	0.000
109	A	138	ASP	-1	-0.760	-0.871	4.055	-48.236	-47.974	0.000	-0.045	-0.217	0.000
145	A	174	LYS	1	0.936	0.958	4.554	40.114	40.211	-0.001	-0.009	-0.087	0.000
163	A	192	MET	0	-0.008	0.017	2.516	2.273	2.846	0.829	-0.341	-1.062	0.001
164	A	193	VAL	0	-0.027	-0.015	3.037	1.903	2.864	0.163	-0.338	-0.785	-0.004
165	A	194	GLU	-1	-0.846	-0.937	1.773	-137.181	-133.435	14.089	-10.041	-7.794	-0.126
166	A	195	VAL	0	-0.033	-0.010	3.149	10.976	10.801	0.034	0.308	-0.167	-0.001
5	A	34	VAL	0	0.017	0.020	6.738	2.307	2.307	0.000	0.000	0.000	0.000
6	A	35	MET	0	-0.042	-0.025	9.126	0.466	0.466	0.000	0.000	0.000	0.000
7	A	36	TYR	0	0.020	-0.001	11.771	0.953	0.953	0.000	0.000	0.000	0.000
8	A	37	GLY	0	0.066	0.030	15.929	0.083	0.083	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.783	-0.872	19.487	-11.788	-11.788	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.839	-0.909	21.077	-13.030	-13.030	0.000	0.000	0.000	0.000
11	A	40	THR	0	0.005	-0.001	21.431	-0.512	-0.512	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.052	0.036	20.902	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	42	VAL	0	0.038	0.017	15.700	-0.724	-0.724	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.029	-0.021	17.438	-0.796	-0.796	0.000	0.000	0.000	0.000
15	A	44	GLN	0	0.021	-0.001	19.595	-0.353	-0.353	0.000	0.000	0.000	0.000
16	A	45	THR	0	-0.040	-0.025	14.305	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	46	MET	0	-0.052	-0.022	13.313	-1.117	-1.117	0.000	0.000	0.000	0.000
18	A	47	ASP	-1	-0.851	-0.933	16.609	-14.034	-14.034	0.000	0.000	0.000	0.000
19	A	48	GLN	0	-0.047	-0.005	17.923	0.791	0.791	0.000	0.000	0.000	0.000
20	A	49	TYR	0	0.014	-0.006	14.399	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.999	1.007	15.540	12.445	12.445	0.000	0.000	0.000	0.000
22	A	51	ASP	-1	-0.896	-0.938	17.698	-16.942	-16.942	0.000	0.000	0.000	0.000
23	A	52	LYS	1	0.915	0.958	13.440	20.094	20.094	0.000	0.000	0.000	0.000
24	A	53	ILE	0	-0.023	0.003	12.192	-1.968	-1.968	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.934	-0.968	10.388	-26.158	-26.158	0.000	0.000	0.000	0.000
26	A	55	SER	0	-0.012	-0.004	11.736	1.074	1.074	0.000	0.000	0.000	0.000
27	A	56	GLN	0	0.031	0.002	12.330	-1.709	-1.709	0.000	0.000	0.000	0.000
28	A	57	ASN	0	-0.048	-0.014	13.397	0.267	0.267	0.000	0.000	0.000	0.000
29	A	58	LYS	1	0.832	0.902	15.071	13.309	13.309	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.010	-0.017	13.635	0.482	0.482	0.000	0.000	0.000	0.000
31	A	60	GLU	-1	-0.832	-0.878	18.853	-11.660	-11.660	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.006	-0.008	20.529	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	62	LYS	1	0.860	0.937	22.405	10.211	10.211	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.037	-0.019	21.110	-0.254	-0.254	0.000	0.000	0.000	0.000
35	A	64	GLY	0	0.068	0.021	24.284	0.432	0.432	0.000	0.000	0.000	0.000
36	A	65	THR	0	-0.053	-0.032	25.971	-0.395	-0.395	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.006	-0.001	28.373	0.330	0.330	0.000	0.000	0.000	0.000
38	A	67	ASN	0	-0.029	-0.021	29.183	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	68	GLU	-1	-0.928	-0.963	30.390	-9.341	-9.341	0.000	0.000	0.000	0.000
40	A	69	LYS	1	0.882	0.968	24.850	11.344	11.344	0.000	0.000	0.000	0.000
41	A	70	LYS	1	0.955	0.977	21.827	13.227	13.227	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.007	-0.016	23.063	-0.248	-0.248	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.011	0.005	17.727	0.139	0.139	0.000	0.000	0.000	0.000
44	A	73	ILE	0	0.002	0.004	21.761	-0.301	-0.301	0.000	0.000	0.000	0.000
45	A	74	MET	0	0.019	0.020	18.297	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	75	ASN	0	0.076	0.048	23.638	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	76	LYS	1	0.986	0.999	24.146	10.273	10.273	0.000	0.000	0.000	0.000
48	A	77	THR	0	-0.047	-0.050	24.196	-0.584	-0.584	0.000	0.000	0.000	0.000
49	A	78	THR	0	-0.076	-0.043	20.156	-0.503	-0.503	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.058	0.020	19.903	-0.871	-0.871	0.000	0.000	0.000	0.000
51	A	80	GLU	-1	-0.887	-0.966	19.473	-12.796	-12.796	0.000	0.000	0.000	0.000
52	A	81	LYS	1	0.859	0.934	19.069	12.623	12.623	0.000	0.000	0.000	0.000
53	A	82	MET	0	0.030	0.014	14.313	-0.507	-0.507	0.000	0.000	0.000	0.000
54	A	83	VAL	0	-0.032	-0.008	14.761	-1.323	-1.323	0.000	0.000	0.000	0.000
55	A	84	LYS	1	0.911	0.964	15.473	13.465	13.465	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.841	-0.900	12.489	-20.793	-20.793	0.000	0.000	0.000	0.000
57	A	86	ASN	0	-0.002	0.001	10.454	-0.443	-0.443	0.000	0.000	0.000	0.000
58	A	87	MET	0	0.026	0.012	7.369	-1.879	-1.879	0.000	0.000	0.000	0.000
59	A	88	LEU	0	-0.020	0.011	11.801	0.311	0.311	0.000	0.000	0.000	0.000
60	A	89	LYS	1	0.836	0.898	6.636	37.917	37.917	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.883	0.953	13.146	18.461	18.461	0.000	0.000	0.000	0.000
62	A	91	VAL	0	0.014	0.009	13.644	-1.227	-1.227	0.000	0.000	0.000	0.000
63	A	92	VAL	0	-0.061	-0.035	14.012	1.686	1.686	0.000	0.000	0.000	0.000
64	A	93	LYS	1	0.922	0.958	14.568	14.987	14.987	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.926	-0.961	13.436	-17.516	-17.516	0.000	0.000	0.000	0.000
66	A	95	ASP	-1	-0.869	-0.912	9.190	-32.899	-32.899	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.075	-0.045	7.815	2.235	2.235	0.000	0.000	0.000	0.000
68	A	97	GLU	-1	-0.832	-0.928	10.305	-20.539	-20.539	0.000	0.000	0.000	0.000
69	A	98	PRO	0	-0.065	-0.032	10.308	1.647	1.647	0.000	0.000	0.000	0.000
70	A	99	ILE	0	-0.012	-0.003	13.096	1.003	1.003	0.000	0.000	0.000	0.000
71	A	100	LYS	1	0.889	0.932	13.326	20.756	20.756	0.000	0.000	0.000	0.000
72	A	101	ALA	0	-0.008	0.002	18.667	0.516	0.516	0.000	0.000	0.000	0.000
73	A	102	LEU	0	0.003	0.008	21.097	-0.542	-0.542	0.000	0.000	0.000	0.000
74	A	103	PRO	0	0.013	0.009	22.342	0.409	0.409	0.000	0.000	0.000	0.000
75	A	104	ALA	0	-0.014	-0.011	25.588	0.033	0.033	0.000	0.000	0.000	0.000
76	A	105	ILE	0	-0.023	-0.009	25.437	0.066	0.066	0.000	0.000	0.000	0.000
77	A	106	SER	0	-0.058	-0.057	29.530	0.107	0.107	0.000	0.000	0.000	0.000
78	A	107	ASP	-1	-0.819	-0.884	32.909	-9.087	-9.087	0.000	0.000	0.000	0.000
79	A	108	GLU	-1	-0.918	-0.932	35.185	-8.575	-8.575	0.000	0.000	0.000	0.000
80	A	109	ALA	0	-0.047	-0.023	32.845	0.016	0.016	0.000	0.000	0.000	0.000
81	A	110	GLY	0	0.055	0.038	29.864	-0.296	-0.296	0.000	0.000	0.000	0.000
82	A	111	ILE	0	-0.020	-0.015	23.912	0.159	0.159	0.000	0.000	0.000	0.000
83	A	112	VAL	0	-0.008	-0.018	24.698	-0.196	-0.196	0.000	0.000	0.000	0.000
84	A	113	PHE	0	-0.013	0.008	20.108	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	114	ALA	0	0.031	-0.005	21.325	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.907	0.963	19.988	13.980	13.980	0.000	0.000	0.000	0.000
87	A	116	GLU	-1	-0.920	-0.954	21.179	-11.871	-11.871	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.856	-0.925	24.818	-9.979	-9.979	0.000	0.000	0.000	0.000
89	A	118	GLN	0	-0.019	-0.016	26.178	0.455	0.455	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.901	0.936	28.674	9.287	9.287	0.000	0.000	0.000	0.000
91	A	120	ASP	-1	-0.876	-0.935	31.827	-8.540	-8.540	0.000	0.000	0.000	0.000
92	A	121	VAL	0	0.009	0.011	27.661	0.087	0.087	0.000	0.000	0.000	0.000
93	A	122	VAL	0	-0.026	-0.015	31.007	0.092	0.092	0.000	0.000	0.000	0.000
94	A	123	ILE	0	0.023	-0.004	27.660	-0.138	-0.138	0.000	0.000	0.000	0.000
95	A	124	ASP	-1	-0.858	-0.937	32.156	-8.474	-8.474	0.000	0.000	0.000	0.000
96	A	125	GLY	0	-0.003	0.005	35.027	0.168	0.168	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.891	0.954	33.758	8.436	8.436	0.000	0.000	0.000	0.000
98	A	127	LYS	1	0.884	0.941	33.740	8.462	8.462	0.000	0.000	0.000	0.000
99	A	128	MET	0	-0.058	-0.009	28.664	-0.138	-0.138	0.000	0.000	0.000	0.000
100	A	129	LYS	1	0.874	0.931	29.471	10.478	10.478	0.000	0.000	0.000	0.000
101	A	130	TYR	0	-0.023	-0.012	23.089	-0.285	-0.285	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.829	-0.916	24.397	-11.134	-11.134	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.020	0.006	22.521	-0.528	-0.528	0.000	0.000	0.000	0.000
104	A	133	ASN	0	0.010	-0.002	17.902	-0.304	-0.304	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.002	-0.001	16.100	-0.823	-0.823	0.000	0.000	0.000	0.000
106	A	135	VAL	0	-0.044	-0.025	12.018	0.927	0.927	0.000	0.000	0.000	0.000
107	A	136	ILE	0	0.043	0.021	11.703	-0.243	-0.243	0.000	0.000	0.000	0.000
108	A	137	GLY	0	0.005	-0.005	8.730	-0.750	-0.750	0.000	0.000	0.000	0.000
110	A	139	ALA	0	-0.013	-0.013	7.582	0.968	0.968	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.864	0.940	10.548	16.828	16.828	0.000	0.000	0.000	0.000
112	A	141	LYS	1	0.843	0.920	10.942	21.552	21.552	0.000	0.000	0.000	0.000
113	A	142	TYR	0	-0.019	-0.050	14.171	0.412	0.412	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.036	-0.030	17.043	1.164	1.164	0.000	0.000	0.000	0.000
115	A	144	ASP	-1	-0.853	-0.911	18.453	-13.606	-13.606	0.000	0.000	0.000	0.000
116	A	145	MET	0	-0.025	-0.008	20.372	-0.338	-0.338	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.031	0.029	15.206	-0.411	-0.411	0.000	0.000	0.000	0.000
118	A	147	ALA	0	0.020	0.009	20.885	0.279	0.279	0.000	0.000	0.000	0.000
119	A	148	VAL	0	-0.024	-0.002	22.423	-0.326	-0.326	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.048	0.032	25.124	0.365	0.365	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.009	-0.038	28.140	-0.348	-0.348	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.807	-0.908	28.663	-10.919	-10.919	0.000	0.000	0.000	0.000
123	A	152	ALA	0	0.001	0.010	30.717	0.066	0.066	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.810	-0.906	32.287	-8.419	-8.419	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.072	-0.085	25.624	0.003	0.003	0.000	0.000	0.000	0.000
126	A	155	ALA	0	-0.038	-0.015	30.488	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	156	LYS	1	0.797	0.904	32.938	8.560	8.560	0.000	0.000	0.000	0.000
128	A	157	ILE	0	-0.020	0.013	29.216	0.075	0.075	0.000	0.000	0.000	0.000
129	A	158	SER	0	-0.019	-0.003	31.955	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.876	-0.941	28.136	-9.594	-9.594	0.000	0.000	0.000	0.000
131	A	160	PRO	0	-0.017	-0.002	26.728	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	161	VAL	0	0.019	0.006	24.811	-0.420	-0.420	0.000	0.000	0.000	0.000
133	A	162	LYS	1	0.755	0.858	20.638	12.396	12.396	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.019	-0.015	17.544	0.002	0.002	0.000	0.000	0.000	0.000
135	A	164	ILE	0	0.007	0.001	13.921	-0.441	-0.441	0.000	0.000	0.000	0.000
136	A	165	GLY	0	0.003	-0.012	14.180	0.574	0.574	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.016	-0.010	7.992	-1.190	-1.190	0.000	0.000	0.000	0.000
138	A	167	ALA	0	0.002	-0.006	9.619	1.962	1.962	0.000	0.000	0.000	0.000
139	A	168	SER	0	0.039	0.019	7.906	-4.585	-4.585	0.000	0.000	0.000	0.000
140	A	169	PHE	0	-0.039	-0.036	7.708	4.427	4.427	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.892	0.935	8.483	16.504	16.504	0.000	0.000	0.000	0.000
142	A	171	GLU	-1	-0.926	-0.952	9.069	-23.882	-23.882	0.000	0.000	0.000	0.000
143	A	172	ASN	0	0.002	-0.014	6.022	-5.583	-5.583	0.000	0.000	0.000	0.000
144	A	173	PRO	0	0.012	0.021	5.778	3.985	3.985	0.000	0.000	0.000	0.000
146	A	175	GLU	-1	-0.855	-0.946	6.920	-29.674	-29.674	0.000	0.000	0.000	0.000
147	A	176	LYS	1	0.812	0.892	10.330	19.679	19.679	0.000	0.000	0.000	0.000
148	A	177	ILE	0	0.025	0.019	10.651	1.114	1.114	0.000	0.000	0.000	0.000
149	A	178	PHE	0	0.026	0.017	7.814	0.774	0.774	0.000	0.000	0.000	0.000
150	A	179	PRO	0	-0.030	-0.009	9.942	1.701	1.701	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.812	-0.877	12.758	-16.042	-16.042	0.000	0.000	0.000	0.000
152	A	181	ILE	0	-0.004	-0.005	11.291	1.076	1.076	0.000	0.000	0.000	0.000
153	A	182	LYS	1	0.810	0.895	11.814	19.898	19.898	0.000	0.000	0.000	0.000
154	A	183	ARG	1	0.870	0.926	14.473	18.133	18.133	0.000	0.000	0.000	0.000
155	A	184	GLY	0	-0.005	0.016	17.292	0.907	0.907	0.000	0.000	0.000	0.000
156	A	185	SER	0	-0.023	-0.020	18.896	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	186	LYS	1	0.821	0.912	18.433	14.823	14.823	0.000	0.000	0.000	0.000
158	A	187	VAL	0	-0.018	-0.008	14.280	0.055	0.055	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.784	-0.848	17.603	-13.246	-13.246	0.000	0.000	0.000	0.000
160	A	189	GLU	-1	-0.806	-0.888	13.079	-19.587	-19.587	0.000	0.000	0.000	0.000
161	A	190	ALA	0	-0.020	-0.014	10.503	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	191	HIS	0	-0.041	-0.026	7.517	2.006	2.006	0.000	0.000	0.000	0.000
167	A	196	LYS	0	-0.051	-0.025	5.671	-8.881	-8.881	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)