FMO DATABASE

FMODB ID: 8272Y

Calculation Name: 1X8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X8Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LNF2

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1203475.029155
FMO2-HF: Nuclear repulsion	1144151.201752
FMO2-HF: Total energy	-59323.827403
FMO2-MP2: Total energy	-59489.600825

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.
-23.509	-13.939	14.478	-7.076	-16.976	-0.025

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 : -0.027 / q_NPA : -0.023

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	1	SER	0	0.025	-0.004	2.917	-1.634	0.293	0.233	-0.866	-1.295	-0.006
4	A	2	SER	0	0.017	0.020	5.209	0.446	0.624	-0.001	-0.014	-0.163	0.000
5	A	3	GLU	-1	-0.863	-0.920	2.510	-10.653	-8.752	2.273	-1.620	-2.554	-0.019
6	A	4	MET	0	0.001	-0.003	2.296	-1.456	-1.557	7.261	-1.851	-5.309	0.011
7	A	5	SER	0	0.011	-0.007	3.378	0.812	0.832	0.034	0.259	-0.313	0.000
8	A	6	THR	0	-0.077	-0.044	6.124	0.296	0.296	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.020	-0.003	2.498	-0.143	0.198	0.571	-0.148	-0.764	0.000
10	A	8	CYS	0	0.006	0.012	6.288	0.613	0.613	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.890	-0.926	8.036	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.857	0.910	9.881	0.705	0.705	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.053	-0.012	9.348	0.068	0.068	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.011	-0.017	12.210	0.001	0.001	0.000	0.000	0.000	0.000
15	A	13	ASN	0	0.006	-0.017	13.549	0.011	0.011	0.000	0.000	0.000	0.000
16	A	14	PRO	0	0.078	0.049	10.882	0.123	0.123	0.000	0.000	0.000	0.000
17	A	15	SER	0	0.016	0.016	10.684	0.185	0.185	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.001	0.003	11.749	0.159	0.159	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.081	0.027	6.914	0.732	0.732	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.948	0.982	7.496	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.029	-0.008	7.884	0.027	0.027	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.052	0.006	2.485	-2.128	-0.945	1.296	-0.481	-1.998	0.006
23	A	22	ASN	0	0.005	0.000	4.352	-0.365	-0.003	0.006	-0.085	-0.283	0.000
24	A	23	THR	0	-0.115	-0.068	5.365	-0.856	-0.823	-0.001	-0.001	-0.032	0.000
25	A	24	LYS	1	0.882	0.943	6.560	-1.438	-1.438	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.035	-0.009	2.400	-2.299	-0.936	1.491	-0.708	-2.147	0.001
27	A	26	ALA	0	0.038	0.032	2.432	-6.375	-4.235	1.317	-1.544	-1.914	-0.018
28	A	27	SER	0	0.020	0.009	4.501	0.668	0.865	-0.001	-0.016	-0.180	0.000
29	A	28	PRO	0	-0.016	-0.003	5.300	-0.461	-0.435	-0.001	-0.001	-0.024	0.000
30	A	29	ASN	0	0.030	0.015	8.450	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.073	0.014	11.790	0.029	0.029	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.045	0.012	15.031	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.009	0.010	12.060	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.002	0.014	10.871	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.038	0.025	14.192	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.819	0.879	16.625	-0.310	-0.310	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.001	-0.006	14.211	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.036	-0.028	16.665	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.060	0.031	18.859	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.792	-0.853	19.002	0.255	0.255	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.068	-0.040	18.990	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.022	-0.029	21.580	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.051	0.023	23.948	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.025	0.006	24.163	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.876	0.937	23.802	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.065	0.028	27.282	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.026	0.003	29.275	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.074	-0.042	26.183	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	THR	0	0.005	-0.001	31.533	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.037	0.041	33.551	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.954	0.973	32.613	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.858	0.928	35.477	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.009	-0.007	37.243	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	53	GLN	0	0.057	0.025	39.531	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.009	0.016	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.058	-0.033	39.446	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.040	-0.017	43.263	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.913	-0.964	44.718	0.042	0.042	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.072	-0.018	46.114	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.079	-0.027	47.828	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	VAL	0	0.012	-0.011	46.565	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.838	-0.891	49.882	0.025	0.025	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.024	-0.012	51.181	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.924	0.970	49.686	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.011	-0.037	46.871	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.887	0.953	46.834	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.028	0.001	47.567	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.057	0.031	44.886	0.002	0.002	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.029	-0.017	41.021	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.956	0.973	42.682	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.020	0.010	43.727	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	CYS	0	-0.066	-0.012	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.049	-0.024	39.063	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.870	-0.924	39.587	0.057	0.057	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.924	-0.957	37.681	0.067	0.067	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.044	-0.078	31.945	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.902	-0.949	35.172	0.072	0.072	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.018	0.017	36.470	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.017	-0.003	32.456	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.054	-0.035	31.466	0.009	0.009	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.082	0.052	31.567	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.038	-0.035	32.101	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.042	-0.033	26.974	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.928	-0.957	27.804	0.127	0.127	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.823	-0.905	28.916	0.107	0.107	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.039	-0.025	26.728	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.053	-0.028	21.619	0.019	0.019	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.913	-0.948	25.186	0.137	0.137	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.052	-0.042	26.936	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.006	-0.002	19.466	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.051	-0.008	22.625	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.074	-0.040	23.867	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	GLY	0	-0.018	0.002	23.165	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.819	-0.899	24.152	0.119	0.119	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.005	-0.008	24.791	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	MET	0	-0.013	-0.002	25.390	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.050	0.013	28.965	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.048	-0.023	21.528	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.057	-0.021	26.278	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	99	MET	0	-0.015	-0.002	27.954	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.908	0.942	29.812	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.010	-0.011	25.259	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.023	-0.017	28.634	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.034	0.032	31.065	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	ALA	0	-0.002	-0.002	29.828	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.072	-0.029	28.312	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.858	-0.926	31.173	0.071	0.071	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.076	0.043	34.793	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.067	-0.048	31.623	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.794	-0.917	33.634	0.058	0.058	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.014	0.015	35.297	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.052	-0.041	33.572	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.801	-0.888	38.049	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.878	-0.908	41.152	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.037	-0.032	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.784	0.884	41.428	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.876	0.940	42.733	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.008	0.016	44.222	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.899	0.941	45.718	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.021	0.005	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.006	0.010	39.647	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.793	-0.883	37.737	0.040	0.040	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.049	0.006	35.148	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.035	-0.001	33.051	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.074	0.024	33.169	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.016	0.028	34.457	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.029	-0.030	29.986	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.035	0.020	29.303	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.075	0.043	29.520	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.951	0.983	30.166	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.075	-0.049	24.683	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.025	0.004	25.710	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.839	0.926	26.853	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.033	-0.017	24.011	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.037	-0.017	20.671	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	CYS	0	0.004	-0.002	22.719	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.052	0.029	24.975	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.025	-0.018	18.074	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.001	0.000	20.929	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.018	0.025	21.974	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.003	0.012	20.189	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.018	-0.003	16.745	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.015	-0.011	19.845	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.040	-0.035	22.693	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.050	-0.012	18.204	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.033	0.004	19.160	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.013	-0.017	19.902	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.867	0.943	22.898	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.023	0.014	26.663	0.003	0.003	0.000	0.000	0.000	0.000

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