FMO DATABASE

FMODB ID: N97GQ

Calculation Name: 5DAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAZ

Chain ID: A

ChEMBL ID:

UniProt ID: C9Z6T8

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1688156.813646
FMO2-HF: Nuclear repulsion	1622608.969078
FMO2-HF: Total energy	-65547.844568
FMO2-MP2: Total energy	-65739.69761

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:35:ALA)

Summations of interaction energy for fragment #1(A:35: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.
5.647	-0.628	4.093	4.207	-2.026	-0.016

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.037

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	37	ALA	0	0.017	0.007	2.540	5.124	-1.242	4.092	4.256	-1.982	-0.016
4	A	38	ALA	0	0.007	0.024	4.146	-0.167	-0.076	0.001	-0.049	-0.044	0.000
5	A	39	ALA	0	0.006	-0.004	7.970	0.265	0.265	0.000	0.000	0.000	0.000
6	A	40	PRO	0	-0.004	0.008	9.817	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	41	ALA	0	0.005	-0.005	12.735	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	42	CYS	0	0.031	0.004	16.430	0.044	0.044	0.000	0.000	0.000	0.000
9	A	43	PRO	0	-0.025	-0.010	18.387	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	44	ARG	1	0.951	0.982	21.570	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	45	PHE	0	-0.026	-0.011	23.979	0.002	0.002	0.000	0.000	0.000	0.000
12	A	46	ASP	-1	-0.907	-0.952	28.004	0.120	0.120	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.804	-0.910	31.355	0.118	0.118	0.000	0.000	0.000	0.000
14	A	48	PRO	0	-0.016	-0.004	31.111	0.010	0.010	0.000	0.000	0.000	0.000
15	A	49	VAL	0	-0.057	-0.049	31.287	0.005	0.005	0.000	0.000	0.000	0.000
16	A	50	HIS	0	0.042	0.046	27.971	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	51	ALA	0	-0.014	-0.013	28.316	0.002	0.002	0.000	0.000	0.000	0.000
18	A	52	ALA	0	-0.008	0.016	30.129	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	53	ALA	0	-0.031	-0.026	33.777	0.002	0.002	0.000	0.000	0.000	0.000
20	A	54	ASP	-1	-0.832	-0.895	35.278	0.080	0.080	0.000	0.000	0.000	0.000
21	A	55	PRO	0	0.040	0.007	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.778	0.868	38.779	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	57	VAL	0	-0.058	-0.028	37.145	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	58	ASP	-1	-0.835	-0.919	40.581	0.072	0.072	0.000	0.000	0.000	0.000
25	A	59	VAL	0	0.023	-0.017	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	60	GLU	-1	-0.944	-0.967	39.517	0.068	0.068	0.000	0.000	0.000	0.000
27	A	61	ARG	1	0.811	0.910	42.411	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	62	ILE	0	-0.111	-0.030	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	63	THR	0	-0.022	0.016	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	64	PRO	0	0.002	-0.030	38.805	0.001	0.001	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.893	-0.972	38.362	0.073	0.073	0.000	0.000	0.000	0.000
32	A	66	PRO	0	-0.018	0.024	34.299	0.001	0.001	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.009	-0.001	29.807	0.002	0.002	0.000	0.000	0.000	0.000
34	A	68	TRP	0	0.011	-0.004	29.472	0.007	0.007	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.803	0.901	21.363	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	70	THR	0	-0.008	-0.010	23.021	0.000	0.000	0.000	0.000	0.000	0.000
37	A	71	THR	0	-0.074	-0.044	19.140	0.020	0.020	0.000	0.000	0.000	0.000
38	A	73	GLY	0	-0.032	-0.017	16.790	0.039	0.039	0.000	0.000	0.000	0.000
39	A	74	THR	0	-0.003	0.000	17.342	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.031	0.009	19.268	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	76	TYR	0	0.002	0.002	18.945	0.012	0.012	0.000	0.000	0.000	0.000
42	A	77	ARG	1	0.846	0.912	25.207	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	78	SER	0	0.015	0.014	28.947	0.000	0.000	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.785	-0.888	31.329	0.089	0.089	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.012	-0.017	34.062	0.002	0.002	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.894	0.961	36.111	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	82	GLY	0	0.060	0.034	34.820	0.005	0.005	0.000	0.000	0.000	0.000
48	A	83	PRO	0	0.044	0.020	31.083	0.000	0.000	0.000	0.000	0.000	0.000
49	A	84	ALA	0	0.013	0.017	33.036	0.004	0.004	0.000	0.000	0.000	0.000
50	A	85	VAL	0	-0.001	0.002	35.517	0.001	0.001	0.000	0.000	0.000	0.000
51	A	86	VAL	0	-0.033	-0.016	31.185	0.002	0.002	0.000	0.000	0.000	0.000
52	A	87	PHE	0	0.014	0.003	27.834	0.006	0.006	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.954	-0.926	31.969	0.100	0.100	0.000	0.000	0.000	0.000
54	A	89	GLN	0	0.001	-0.014	35.087	0.001	0.001	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.033	0.031	32.129	0.001	0.001	0.000	0.000	0.000	0.000
56	A	91	PHE	0	-0.080	-0.051	29.248	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	92	LEU	0	0.051	0.023	33.966	0.001	0.001	0.000	0.000	0.000	0.000
58	A	93	PRO	0	-0.030	0.000	37.064	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	94	LYS	1	0.876	0.948	38.791	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	95	ASP	-1	-0.856	-0.943	42.182	0.061	0.061	0.000	0.000	0.000	0.000
61	A	96	VAL	0	0.040	0.017	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	97	ILE	0	-0.051	0.012	43.089	0.000	0.000	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.897	-0.950	46.741	0.052	0.052	0.000	0.000	0.000	0.000
64	A	99	GLY	0	0.003	0.020	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	100	GLN	0	-0.050	-0.041	43.357	0.001	0.001	0.000	0.000	0.000	0.000
66	A	101	TYR	0	0.027	-0.029	41.146	0.005	0.005	0.000	0.000	0.000	0.000
67	A	102	ASP	-1	-0.785	-0.828	41.288	0.058	0.058	0.000	0.000	0.000	0.000
68	A	103	ILE	0	0.025	-0.003	35.826	0.000	0.000	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.909	-0.953	39.233	0.047	0.047	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.086	-0.081	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.050	-0.035	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	107	VAL	0	-0.008	-0.004	36.171	0.000	0.000	0.000	0.000	0.000	0.000
73	A	108	LEU	0	-0.083	-0.029	38.936	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	109	VAL	0	-0.085	-0.065	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	110	ASN	0	-0.053	-0.008	40.759	0.002	0.002	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.064	0.033	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	112	PRO	0	-0.031	-0.051	43.009	0.004	0.004	0.000	0.000	0.000	0.000
78	A	113	SER	0	0.021	0.040	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.069	0.046	39.540	0.002	0.002	0.000	0.000	0.000	0.000
80	A	115	TYR	0	-0.040	-0.040	35.655	0.007	0.007	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.027	0.005	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.038	-0.031	32.468	0.005	0.005	0.000	0.000	0.000	0.000
83	A	118	THR	0	-0.060	-0.042	27.186	0.006	0.006	0.000	0.000	0.000	0.000
84	A	119	THR	0	0.039	0.007	25.961	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	120	TYR	0	-0.031	-0.049	21.907	0.023	0.023	0.000	0.000	0.000	0.000
86	A	121	ASP	-1	-0.853	-0.927	22.015	0.114	0.114	0.000	0.000	0.000	0.000
87	A	122	HIS	1	0.765	0.866	20.661	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	123	ASP	-1	-0.836	-0.931	22.730	0.099	0.099	0.000	0.000	0.000	0.000
89	A	124	LEU	0	0.060	0.051	25.423	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	125	TYR	0	-0.074	-0.042	25.135	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.780	0.889	26.152	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.032	-0.027	30.838	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	128	TRP	0	-0.017	0.003	31.837	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	129	TYR	0	0.043	0.012	34.871	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	130	LYS	1	0.871	0.933	37.460	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	131	SER	0	-0.014	-0.023	34.523	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	132	GLY	0	-0.013	-0.007	33.620	0.004	0.004	0.000	0.000	0.000	0.000
98	A	133	TYR	0	-0.014	0.022	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	134	ASN	0	-0.006	-0.013	24.844	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	135	TYR	0	0.012	-0.030	26.633	0.009	0.009	0.000	0.000	0.000	0.000
101	A	136	TYR	0	-0.043	-0.040	19.961	0.003	0.003	0.000	0.000	0.000	0.000
102	A	137	ILE	0	-0.020	-0.020	23.113	0.000	0.000	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.763	-0.841	19.466	0.365	0.365	0.000	0.000	0.000	0.000
104	A	139	ALA	0	0.051	0.036	21.738	0.000	0.000	0.000	0.000	0.000	0.000
105	A	140	PRO	0	0.001	0.022	23.767	0.004	0.004	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.056	0.037	24.829	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	142	GLY	0	0.014	0.018	26.625	0.005	0.005	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.051	0.005	29.305	0.003	0.003	0.000	0.000	0.000	0.000
109	A	144	ASP	-1	-0.819	-0.900	26.907	0.115	0.115	0.000	0.000	0.000	0.000
110	A	145	VAL	0	0.071	0.052	29.696	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	146	ASN	0	-0.008	-0.024	29.836	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	147	LYS	1	0.849	0.933	25.344	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	148	THR	0	-0.013	-0.011	31.384	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	149	ILE	0	-0.011	-0.002	34.582	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	150	GLY	0	-0.028	0.007	34.728	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.912	-0.986	31.861	0.051	0.051	0.000	0.000	0.000	0.000
117	A	152	ARG	1	0.893	0.934	33.718	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	153	HIS	0	0.081	0.061	34.266	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	154	LYS	1	0.917	0.944	37.086	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	155	TRP	0	-0.002	0.004	35.686	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	156	ALA	0	0.013	0.032	32.977	0.006	0.006	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.884	-0.939	30.514	0.055	0.055	0.000	0.000	0.000	0.000
123	A	158	GLN	0	-0.036	-0.030	30.031	0.001	0.001	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.045	-0.007	25.752	0.010	0.010	0.000	0.000	0.000	0.000
125	A	160	GLU	-1	-0.814	-0.880	27.376	0.097	0.097	0.000	0.000	0.000	0.000
126	A	161	VAL	0	-0.045	-0.017	25.777	0.001	0.001	0.000	0.000	0.000	0.000
127	A	162	ALA	0	0.055	0.035	29.175	0.001	0.001	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.008	-0.023	26.153	0.002	0.002	0.000	0.000	0.000	0.000
129	A	164	PRO	0	0.033	0.027	32.247	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	165	GLY	0	0.076	0.023	34.926	0.005	0.005	0.000	0.000	0.000	0.000
131	A	166	GLY	0	-0.056	-0.029	33.813	0.001	0.001	0.000	0.000	0.000	0.000
132	A	167	ILE	0	-0.028	-0.015	28.215	0.006	0.006	0.000	0.000	0.000	0.000
133	A	168	ARG	1	0.809	0.875	30.104	-0.160	-0.160	0.000	0.000	0.000	0.000
134	A	169	THR	0	0.047	-0.027	29.315	0.015	0.015	0.000	0.000	0.000	0.000
135	A	170	GLU	-1	-0.758	-0.834	26.869	0.182	0.182	0.000	0.000	0.000	0.000
136	A	171	PHE	0	0.012	0.013	24.468	0.020	0.020	0.000	0.000	0.000	0.000
137	A	172	VAL	0	-0.057	-0.027	24.910	0.005	0.005	0.000	0.000	0.000	0.000
138	A	173	ILE	0	0.004	0.008	19.244	0.001	0.001	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.025	0.003	23.138	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.072	-0.016	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	176	CYS	0	-0.052	0.028	24.176	0.002	0.002	0.000	0.000	0.000	0.000
142	A	177	PRO	0	0.014	-0.005	26.938	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	178	VAL	0	0.033	0.028	29.375	0.001	0.001	0.000	0.000	0.000	0.000
144	A	179	ASP	-1	-0.838	-0.895	31.293	0.043	0.043	0.000	0.000	0.000	0.000
145	A	180	LYS	1	0.967	0.978	33.459	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	181	LYS	1	0.906	0.938	35.843	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	182	THR	0	-0.044	-0.034	32.537	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	183	ARG	1	0.924	0.987	31.795	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	184	THR	0	0.005	0.007	28.095	0.004	0.004	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.697	-0.818	24.297	0.130	0.130	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.805	0.875	27.269	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	187	MET	0	0.043	0.010	20.081	0.000	0.000	0.000	0.000	0.000	0.000
153	A	188	SER	0	-0.009	0.001	24.788	0.007	0.007	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.864	-0.934	26.603	0.075	0.075	0.000	0.000	0.000	0.000
155	A	191	VAL	0	-0.011	-0.017	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	192	GLY	0	0.024	0.010	24.083	0.007	0.007	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.019	-0.032	24.731	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	194	PRO	0	-0.034	-0.010	25.618	0.015	0.015	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.052	-0.054	27.185	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	TYR	0	-0.093	-0.048	19.022	0.017	0.017	0.000	0.000	0.000	0.000
161	A	197	GLU	-1	-0.904	-0.952	23.285	0.220	0.220	0.000	0.000	0.000	0.000
162	A	198	PRO	0	-0.053	-0.024	17.909	0.007	0.007	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.032	0.003	19.702	0.005	0.005	0.000	0.000	0.000	0.000
164	A	200	HIS	1	0.775	0.869	14.099	-0.435	-0.435	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)