FMO DATABASE

FMODB ID: P4LMN

Calculation Name: 1WHZ-A-Xray40

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1WHZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SH17

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-569187.336413
FMO2-HF: Nuclear repulsion	535428.078414
FMO2-HF: Total energy	-33759.258
FMO2-MP2: Total energy	-33854.913781

3D Structure

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.
-17.172	-20.224	16.867	-6.805	-7.01	0.005

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 : 0 / q_Mulliken : 0.040 / q_NPA : 0.035

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	MET	0	0.017	0.008	2.520	-9.311	-5.937	2.099	-2.177	-3.296	-0.027
4	A	4	PRO	0	-0.008	-0.011	4.108	1.298	1.539	-0.001	-0.025	-0.215	0.000
5	A	5	PRO	0	0.033	0.030	7.182	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.955	0.964	10.651	1.161	1.161	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.022	-0.003	13.590	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.776	-0.868	16.421	-0.380	-0.380	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.712	-0.762	14.384	-0.722	-0.722	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.011	-0.003	14.708	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.038	-0.013	17.135	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.738	0.841	17.546	0.620	0.620	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.815	0.912	14.483	0.721	0.721	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.006	-0.005	20.220	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.822	0.900	22.435	0.387	0.387	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.869	0.937	20.942	0.334	0.334	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.024	0.021	21.082	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.005	0.005	25.088	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.007	0.007	24.115	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.004	27.638	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.824	-0.897	27.878	-0.212	-0.212	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.908	0.944	29.142	0.126	0.126	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.042	0.019	29.802	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.026	0.027	28.182	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.984	0.985	28.098	0.143	0.143	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.035	0.014	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.018	0.029	24.065	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.028	-0.010	22.170	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.806	0.902	23.194	0.358	0.358	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	0.022	24.311	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.038	-0.026	23.436	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.024	0.011	27.061	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.053	0.045	27.323	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.013	0.011	29.888	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.735	-0.838	28.996	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.020	0.007	31.946	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.837	0.916	24.007	0.050	0.050	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.023	-0.025	27.273	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.004	0.013	21.235	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.018	-0.006	22.491	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.004	0.000	18.026	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.074	-0.035	17.062	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.041	-0.009	18.155	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.012	0.030	17.672	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.008	0.010	14.924	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.027	0.004	14.892	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.860	-0.938	8.216	-2.206	-2.206	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.005	0.008	11.118	0.195	0.195	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.013	0.007	9.597	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.918	0.931	5.959	-2.433	-2.433	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.001	-0.007	9.516	0.094	0.094	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.034	0.008	13.080	0.059	0.059	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.020	0.015	10.759	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.979	0.990	9.988	-0.739	-0.739	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.819	0.893	14.436	0.147	0.147	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	0.011	15.948	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	0.004	13.382	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.939	0.981	17.888	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.752	-0.858	20.366	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.036	-0.024	20.409	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.002	0.017	22.146	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.048	-0.016	17.654	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.047	0.028	15.594	0.045	0.045	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.838	-0.954	9.564	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.894	-0.942	12.648	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.903	13.671	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.004	-0.021	12.357	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.060	-0.058	8.789	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.004	0.026	13.125	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	LEU	-1	-0.732	-0.813	16.074	-0.503	-0.503	0.000	0.000	0.000	0.000
71	A	1001	CL-	-1	-0.874	-0.810	21.182	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	1003	HOH	0	-0.003	-0.001	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	1004	HOH	0	-0.032	-0.019	11.860	0.065	0.065	0.000	0.000	0.000	0.000
74	A	1005	HOH	0	-0.062	-0.053	28.180	0.004	0.004	0.000	0.000	0.000	0.000
75	A	1006	HOH	0	0.017	0.014	25.916	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	1007	HOH	0	0.060	0.039	16.683	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	1008	HOH	0	-0.030	-0.022	31.294	0.005	0.005	0.000	0.000	0.000	0.000
78	A	1009	HOH	0	-0.030	-0.030	24.183	0.010	0.010	0.000	0.000	0.000	0.000
79	A	1010	HOH	0	0.005	0.004	17.508	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	1011	HOH	0	0.031	0.018	11.275	0.048	0.048	0.000	0.000	0.000	0.000
81	A	1012	HOH	0	-0.024	-0.015	16.284	0.020	0.020	0.000	0.000	0.000	0.000
82	A	1013	HOH	0	-0.025	-0.026	15.869	0.019	0.019	0.000	0.000	0.000	0.000
83	A	1014	HOH	0	0.021	0.016	32.998	0.002	0.002	0.000	0.000	0.000	0.000
84	A	1015	HOH	0	-0.028	-0.019	33.681	0.002	0.002	0.000	0.000	0.000	0.000
85	A	1017	HOH	0	0.026	0.033	26.907	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	1018	HOH	0	-0.024	-0.018	33.052	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1020	HOH	0	0.009	0.015	25.850	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	1021	HOH	0	0.043	0.023	15.921	0.009	0.009	0.000	0.000	0.000	0.000
89	A	1022	HOH	0	0.050	0.027	20.231	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1023	HOH	0	0.023	0.017	19.750	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	1024	HOH	0	0.032	0.020	8.027	0.053	0.053	0.000	0.000	0.000	0.000
92	A	1025	HOH	0	-0.025	-0.017	21.303	0.013	0.013	0.000	0.000	0.000	0.000
93	A	1027	HOH	0	-0.029	-0.020	16.601	0.040	0.040	0.000	0.000	0.000	0.000
94	A	1028	HOH	0	-0.023	-0.017	23.124	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	1030	HOH	0	-0.030	-0.015	25.572	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1031	HOH	0	-0.031	-0.041	21.216	0.022	0.022	0.000	0.000	0.000	0.000
97	A	1032	HOH	0	0.040	0.031	7.224	0.192	0.192	0.000	0.000	0.000	0.000
98	A	1033	HOH	0	-0.041	-0.031	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1034	HOH	0	-0.005	-0.001	20.251	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	1035	HOH	0	-0.041	-0.021	13.659	0.037	0.037	0.000	0.000	0.000	0.000
101	A	1036	HOH	0	-0.056	-0.042	18.558	0.020	0.020	0.000	0.000	0.000	0.000
102	A	1037	HOH	0	-0.045	-0.040	19.088	0.013	0.013	0.000	0.000	0.000	0.000
103	A	1038	HOH	0	-0.038	-0.028	25.920	0.007	0.007	0.000	0.000	0.000	0.000
104	A	1040	HOH	0	-0.022	-0.026	31.551	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1041	HOH	0	0.036	0.023	7.720	-0.254	-0.254	0.000	0.000	0.000	0.000
106	A	1042	HOH	0	0.012	-0.015	2.214	-4.113	-11.198	14.760	-4.390	-3.285	0.031
107	A	1043	HOH	0	-0.049	-0.034	7.468	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	1044	HOH	0	-0.016	-0.010	32.445	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1045	HOH	0	-0.042	-0.055	18.665	0.022	0.022	0.000	0.000	0.000	0.000
110	A	1046	HOH	0	-0.043	-0.057	13.915	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	1047	HOH	0	-0.014	0.004	20.551	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	1050	HOH	0	0.031	0.021	27.494	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1051	HOH	0	-0.038	-0.022	22.694	0.003	0.003	0.000	0.000	0.000	0.000
114	A	1054	HOH	0	-0.031	-0.022	14.050	0.055	0.055	0.000	0.000	0.000	0.000
115	A	1056	HOH	0	-0.021	-0.015	17.086	0.011	0.011	0.000	0.000	0.000	0.000
116	A	1060	HOH	0	-0.040	-0.024	34.655	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1065	HOH	0	-0.042	-0.027	35.101	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1067	HOH	0	0.018	0.035	27.883	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1071	HOH	0	0.036	0.023	30.728	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1074	HOH	0	-0.046	-0.026	18.548	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	1076	HOH	0	-0.002	-0.012	23.405	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	1077	HOH	0	-0.046	-0.032	31.093	0.003	0.003	0.000	0.000	0.000	0.000
123	A	1083	HOH	0	-0.025	-0.014	32.336	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1084	HOH	0	-0.045	-0.033	29.278	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1087	HOH	0	-0.036	-0.023	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1088	HOH	0	-0.028	-0.016	5.739	-0.363	-0.363	0.000	0.000	0.000	0.000
127	A	1093	HOH	0	-0.027	-0.020	32.341	0.005	0.005	0.000	0.000	0.000	0.000
128	A	1096	HOH	0	0.024	0.023	3.720	-1.700	-1.389	0.010	-0.172	-0.149	0.001
129	A	1097	HOH	0	-0.013	-0.006	6.986	-0.236	-0.236	0.000	0.000	0.000	0.000
130	A	1107	HOH	0	-0.003	-0.031	29.416	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1113	HOH	0	0.043	0.026	35.002	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1115	HOH	0	-0.044	-0.124	20.990	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1120	HOH	0	0.023	0.011	4.134	0.655	0.762	-0.001	-0.041	-0.065	0.000

Top

Graph

Overview

Highlights

Manual

Support

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