FMO DATABASE

FMODB ID: 4J2JN

Calculation Name: 2A90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A90

Chain ID: A

ChEMBL ID:

UniProt ID: Q23985

Base Structure: X-ray

Registration Date: 2023-09-24

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1598401.404732
FMO2-HF: Nuclear repulsion	1534339.960472
FMO2-HF: Total energy	-64061.44426
FMO2-MP2: Total energy	-64248.817059

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:43:ALA)

Summations of interaction energy for fragment #1(A:43: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.
0.64	2.434	-0.027	-1.098	-0.67	0.003

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.018

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	45	ALA	0	-0.023	-0.004	3.816	-0.920	0.971	-0.026	-1.084	-0.781	0.003
4	A	46	VAL	0	-0.004	-0.002	6.687	0.085	0.085	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.061	-0.054	10.272	0.086	0.086	0.000	0.000	0.000	0.000
6	A	48	VAL	0	0.016	-0.009	13.098	0.048	0.048	0.000	0.000	0.000	0.000
7	A	49	TRP	0	0.026	0.003	16.101	0.044	0.044	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.786	-0.878	18.712	-0.265	-0.265	0.000	0.000	0.000	0.000
9	A	51	PHE	0	0.031	0.012	21.716	0.008	0.008	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-0.873	-0.926	25.329	-0.116	-0.116	0.000	0.000	0.000	0.000
11	A	53	SER	0	0.021	-0.011	27.703	0.009	0.009	0.000	0.000	0.000	0.000
12	A	54	ARG	1	0.951	0.960	29.830	0.087	0.087	0.000	0.000	0.000	0.000
13	A	55	GLY	0	0.057	0.032	29.654	0.005	0.005	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.871	0.954	26.673	0.095	0.095	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.056	0.047	22.314	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	58	LEU	0	-0.020	-0.016	22.897	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	59	PRO	0	-0.001	0.008	19.985	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	60	TYR	0	0.060	0.047	21.413	0.025	0.025	0.000	0.000	0.000	0.000
19	A	61	SER	0	0.061	0.034	21.194	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	62	PRO	0	0.069	0.027	18.821	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	63	ALA	0	0.028	0.017	20.085	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.074	0.039	22.628	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	65	SER	0	0.007	-0.001	17.998	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	66	GLN	0	-0.039	-0.041	16.503	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	67	HIS	0	-0.080	-0.038	19.164	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	68	LEU	0	0.028	0.017	20.843	0.005	0.005	0.000	0.000	0.000	0.000
27	A	69	GLU	-1	-0.762	-0.818	14.757	-0.577	-0.577	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.958	0.977	18.047	0.324	0.324	0.000	0.000	0.000	0.000
29	A	71	ALA	0	0.032	0.024	19.563	0.015	0.015	0.000	0.000	0.000	0.000
30	A	72	HIS	0	0.018	0.017	16.320	0.042	0.042	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.019	-0.007	16.512	0.014	0.014	0.000	0.000	0.000	0.000
32	A	74	LYS	1	0.903	0.941	18.005	0.237	0.237	0.000	0.000	0.000	0.000
33	A	75	LYS	1	0.886	0.948	18.384	0.271	0.271	0.000	0.000	0.000	0.000
34	A	76	LEU	0	0.018	0.012	22.581	0.024	0.024	0.000	0.000	0.000	0.000
35	A	77	THR	0	-0.026	-0.019	24.620	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.942	0.976	27.274	0.110	0.110	0.000	0.000	0.000	0.000
37	A	79	VAL	0	0.006	0.009	24.857	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	80	MET	0	0.048	0.051	28.342	0.007	0.007	0.000	0.000	0.000	0.000
39	A	81	LEU	0	-0.019	-0.023	26.338	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	82	SER	0	0.053	0.034	29.073	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	83	ASP	-1	-0.913	-0.964	28.575	-0.163	-0.163	0.000	0.000	0.000	0.000
42	A	84	ALA	0	-0.113	-0.054	25.460	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	85	ASP	-1	-0.885	-0.930	27.521	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	86	PRO	0	0.024	0.004	29.800	0.006	0.006	0.000	0.000	0.000	0.000
45	A	87	SER	0	-0.056	-0.022	32.298	0.009	0.009	0.000	0.000	0.000	0.000
46	A	88	LEU	0	-0.050	-0.018	28.572	0.003	0.003	0.000	0.000	0.000	0.000
47	A	89	GLU	-1	-0.925	-0.980	32.996	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	90	GLN	0	-0.019	-0.023	35.650	0.003	0.003	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.012	0.005	31.026	0.002	0.002	0.000	0.000	0.000	0.000
50	A	92	TYR	0	0.025	0.003	31.263	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	93	VAL	0	0.007	0.001	25.248	0.000	0.000	0.000	0.000	0.000	0.000
52	A	94	ASN	0	0.007	0.013	28.224	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	95	VAL	0	0.032	-0.024	22.203	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.832	0.923	23.477	0.168	0.168	0.000	0.000	0.000	0.000
55	A	97	THR	0	0.024	0.006	26.349	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	MET	0	-0.089	-0.014	20.960	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	99	THR	0	0.037	0.018	25.685	0.005	0.005	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.033	-0.039	28.290	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.917	-0.961	30.182	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	102	SER	0	0.001	-0.005	33.522	0.000	0.000	0.000	0.000	0.000	0.000
61	A	112	LEU	0	0.011	0.011	34.322	0.001	0.001	0.000	0.000	0.000	0.000
62	A	113	THR	0	-0.016	-0.020	33.931	0.001	0.001	0.000	0.000	0.000	0.000
63	A	114	ILE	0	-0.100	-0.025	29.119	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	115	GLY	0	0.118	0.076	27.817	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.037	-0.038	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	117	ARG	1	0.826	0.897	19.851	0.220	0.220	0.000	0.000	0.000	0.000
67	A	118	ARG	1	0.851	0.911	12.849	0.536	0.536	0.000	0.000	0.000	0.000
68	A	119	MET	0	-0.012	0.000	15.183	0.022	0.022	0.000	0.000	0.000	0.000
69	A	120	PHE	0	-0.024	-0.021	9.558	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	121	TYR	0	-0.029	-0.035	10.619	0.127	0.127	0.000	0.000	0.000	0.000
71	A	122	ALA	0	0.052	0.029	7.096	-0.262	-0.262	0.000	0.000	0.000	0.000
72	A	123	PRO	0	0.045	0.014	5.034	0.272	0.272	0.000	0.000	0.000	0.000
73	A	124	SER	0	0.038	0.019	8.252	0.117	0.117	0.000	0.000	0.000	0.000
74	A	125	SER	0	-0.022	-0.012	10.522	0.145	0.145	0.000	0.000	0.000	0.000
75	A	126	PRO	0	0.052	0.012	12.754	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	127	ALA	0	0.037	0.012	13.814	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	128	GLY	0	-0.044	-0.020	11.083	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.849	0.928	12.021	0.220	0.220	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.021	0.036	13.950	0.042	0.042	0.000	0.000	0.000	0.000
80	A	131	THR	0	-0.070	-0.051	17.045	0.053	0.053	0.000	0.000	0.000	0.000
81	A	132	LYS	1	0.813	0.897	18.874	0.173	0.173	0.000	0.000	0.000	0.000
82	A	133	TRP	0	0.029	0.008	21.131	0.024	0.024	0.000	0.000	0.000	0.000
83	A	134	GLU	-1	-0.802	-0.890	24.020	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	135	TRP	0	0.020	0.002	27.105	0.014	0.014	0.000	0.000	0.000	0.000
85	A	136	SER	0	-0.005	-0.010	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	137	GLY	0	0.061	0.021	33.973	0.006	0.006	0.000	0.000	0.000	0.000
87	A	138	GLY	0	-0.096	-0.061	36.063	0.002	0.002	0.000	0.000	0.000	0.000
88	A	139	SER	0	0.010	0.023	39.937	0.004	0.004	0.000	0.000	0.000	0.000
89	A	140	ALA	0	0.001	0.003	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.891	-0.924	39.233	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	142	SER	0	-0.056	-0.028	38.781	0.001	0.001	0.000	0.000	0.000	0.000
92	A	143	ASN	0	0.031	-0.020	35.435	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	144	ASN	0	-0.002	-0.018	35.147	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	145	ASP	-1	-0.785	-0.832	34.719	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	146	TRP	0	-0.005	0.009	29.950	0.002	0.002	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.810	0.863	29.118	0.095	0.095	0.000	0.000	0.000	0.000
97	A	148	PRO	0	0.030	0.035	23.811	0.004	0.004	0.000	0.000	0.000	0.000
98	A	149	TYR	0	0.008	-0.012	23.858	0.008	0.008	0.000	0.000	0.000	0.000
99	A	150	ASN	0	0.046	0.000	20.450	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	151	MET	0	0.023	0.016	16.378	0.008	0.008	0.000	0.000	0.000	0.000
101	A	152	HIS	0	0.056	0.029	16.421	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	153	VAL	0	0.040	0.026	18.615	0.014	0.014	0.000	0.000	0.000	0.000
103	A	154	GLN	0	-0.020	-0.013	19.448	0.002	0.002	0.000	0.000	0.000	0.000
104	A	155	SER	0	-0.081	-0.055	15.979	0.005	0.005	0.000	0.000	0.000	0.000
105	A	156	ILE	0	0.044	0.021	17.935	0.017	0.017	0.000	0.000	0.000	0.000
106	A	157	ILE	0	-0.005	0.005	20.567	0.016	0.016	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.785	-0.843	17.564	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.893	-0.930	18.013	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	160	ALA	0	0.003	-0.002	19.961	0.017	0.017	0.000	0.000	0.000	0.000
110	A	161	TRP	0	-0.019	-0.013	21.894	0.003	0.003	0.000	0.000	0.000	0.000
111	A	162	ALA	0	-0.030	-0.023	20.484	0.008	0.008	0.000	0.000	0.000	0.000
112	A	163	ARG	1	0.752	0.849	21.309	0.033	0.033	0.000	0.000	0.000	0.000
113	A	164	GLY	0	-0.013	0.001	23.720	0.010	0.010	0.000	0.000	0.000	0.000
114	A	165	GLU	-1	-0.851	-0.891	26.001	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	166	GLN	0	-0.012	-0.013	28.537	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.080	-0.061	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.035	0.024	25.010	0.002	0.002	0.000	0.000	0.000	0.000
118	A	169	ASP	-1	-0.783	-0.867	29.099	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	170	LEU	0	-0.025	-0.022	25.971	0.000	0.000	0.000	0.000	0.000	0.000
120	A	171	SER	0	-0.075	-0.052	28.743	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	172	ASN	0	-0.077	-0.031	29.194	0.006	0.006	0.000	0.000	0.000	0.000
122	A	173	THR	0	0.031	-0.028	24.322	0.003	0.003	0.000	0.000	0.000	0.000
123	A	174	HIS	0	-0.137	-0.111	21.494	0.011	0.011	0.000	0.000	0.000	0.000
124	A	175	ILE	0	0.387	0.234	25.570	0.000	0.000	0.000	0.000	0.000	0.000
125	A	176	GLY	0	-0.114	-0.001	28.855	0.004	0.004	0.000	0.000	0.000	0.000
126	A	177	LEU	0	-0.203	-0.109	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	178	PRO	0	0.039	0.038	31.135	0.001	0.001	0.000	0.000	0.000	0.000
128	A	179	TYR	0	-0.033	-0.036	31.329	0.000	0.000	0.000	0.000	0.000	0.000
129	A	180	THR	0	0.057	0.043	31.731	0.000	0.000	0.000	0.000	0.000	0.000
130	A	181	ILE	0	0.002	0.007	27.604	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	182	ASN	0	0.036	0.042	31.194	0.005	0.005	0.000	0.000	0.000	0.000
132	A	183	PHE	0	0.049	0.001	25.828	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.069	-0.033	30.944	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	185	ASN	0	0.027	0.012	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.006	0.016	29.401	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	187	THR	0	-0.026	-0.028	32.564	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	188	GLN	0	0.017	0.042	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	189	LEU	0	-0.004	-0.004	33.284	0.001	0.001	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.912	0.964	35.588	0.053	0.053	0.000	0.000	0.000	0.000
140	A	191	GLN	0	0.002	0.013	33.946	0.003	0.003	0.000	0.000	0.000	0.000
141	A	192	PRO	0	-0.027	-0.041	38.544	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	193	SER	0	0.038	-0.008	40.823	0.001	0.001	0.000	0.000	0.000	0.000
143	A	194	GLY	0	0.037	0.030	39.703	0.000	0.000	0.000	0.000	0.000	0.000
144	A	195	PRO	0	-0.081	-0.066	39.412	0.001	0.001	0.000	0.000	0.000	0.000
145	A	196	MET	0	0.049	0.042	37.796	0.000	0.000	0.000	0.000	0.000	0.000
146	A	197	ARG	1	0.815	0.918	35.004	0.072	0.072	0.000	0.000	0.000	0.000
147	A	198	SER	0	0.105	0.048	34.490	0.001	0.001	0.000	0.000	0.000	0.000
148	A	199	ILE	0	-0.024	-0.008	28.070	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	200	ARG	1	0.831	0.912	28.077	0.137	0.137	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.884	0.911	19.598	0.158	0.158	0.000	0.000	0.000	0.000
151	A	202	THR	0	-0.013	-0.011	24.428	0.009	0.009	0.000	0.000	0.000	0.000
152	A	203	GLN	0	0.011	0.008	21.742	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	204	GLN	0	-0.049	-0.025	18.429	0.028	0.028	0.000	0.000	0.000	0.000
154	A	205	ALA	0	0.025	0.018	19.502	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	206	PRO	0	0.048	0.019	14.424	0.001	0.001	0.000	0.000	0.000	0.000
156	A	207	TYR	0	-0.043	-0.036	14.235	0.037	0.037	0.000	0.000	0.000	0.000
157	A	208	PRO	0	-0.036	-0.001	13.749	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	209	LEU	0	0.030	0.024	7.407	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	210	VAL	0	-0.046	-0.026	8.403	0.234	0.234	0.000	0.000	0.000	0.000
160	A	211	LYS	1	1.007	1.011	4.672	-0.111	-0.208	-0.001	-0.014	0.111	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)