FMO DATABASE

FMODB ID: 76V6K

Calculation Name: 2A13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A13

Chain ID: A

ChEMBL ID:

UniProt ID: O64527

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1446822.813278
FMO2-HF: Nuclear repulsion	1388062.296158
FMO2-HF: Total energy	-58760.51712
FMO2-MP2: Total energy	-58935.320069

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:14:PRO)

Summations of interaction energy for fragment #1(A:14:PRO)

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.
-1.418	2.9	1.091	-1.824	-3.586	-0.003

Interaction energy analysis for fragmet #1(A:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.008

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	16	VAL	0	0.006	-0.006	3.509	-1.570	0.107	0.013	-0.835	-0.856	0.002
4	A	17	HIS	0	0.043	0.038	5.922	0.496	0.496	0.000	0.000	0.000	0.000
5	A	18	PRO	0	0.056	0.001	7.415	0.012	0.012	0.000	0.000	0.000	0.000
6	A	19	PHE	0	-0.009	-0.017	10.952	0.061	0.061	0.000	0.000	0.000	0.000
7	A	20	VAL	0	-0.007	0.005	8.632	0.044	0.044	0.000	0.000	0.000	0.000
8	A	21	ALA	0	0.004	0.005	10.826	0.012	0.012	0.000	0.000	0.000	0.000
9	A	22	PRO	0	0.028	0.028	11.824	0.023	0.023	0.000	0.000	0.000	0.000
10	A	23	LEU	0	0.015	0.010	13.881	0.049	0.049	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.035	-0.026	11.625	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	25	TYR	0	0.026	0.014	12.840	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.046	0.025	14.448	0.039	0.039	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.069	-0.016	8.565	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	28	GLY	0	0.028	0.013	12.052	0.060	0.060	0.000	0.000	0.000	0.000
16	A	29	THR	0	-0.037	-0.032	13.209	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	30	TRP	0	-0.011	0.004	16.011	0.036	0.036	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.862	0.898	19.656	0.182	0.182	0.000	0.000	0.000	0.000
19	A	32	GLY	0	0.009	0.012	23.064	0.003	0.003	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.044	-0.017	26.539	0.011	0.011	0.000	0.000	0.000	0.000
21	A	34	GLY	0	0.062	0.025	29.388	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	35	GLU	-1	-0.878	-0.921	31.068	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.033	0.004	33.750	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.914	-0.954	35.343	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	38	TYR	0	0.004	-0.025	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.004	0.013	40.361	0.003	0.003	0.000	0.000	0.000	0.000
27	A	40	THR	0	-0.027	-0.011	42.162	0.002	0.002	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.041	-0.005	37.992	0.003	0.003	0.000	0.000	0.000	0.000
29	A	42	PRO	0	0.020	0.016	42.278	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.003	-0.004	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	PHE	0	-0.049	-0.012	33.192	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.882	0.920	34.872	0.091	0.091	0.000	0.000	0.000	0.000
33	A	46	TYR	0	-0.062	-0.030	28.114	0.009	0.009	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.045	0.024	29.005	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	48	GLU	-1	-0.763	-0.861	23.645	-0.199	-0.199	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.805	-0.883	19.607	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	50	ILE	0	0.016	0.016	17.263	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.924	0.966	8.966	0.601	0.601	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.064	0.039	12.682	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.071	-0.044	7.875	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	54	HIS	0	0.062	0.028	3.302	0.405	1.043	0.013	-0.133	-0.518	0.000
42	A	55	SER	0	0.013	0.002	3.293	-0.784	-0.283	0.039	-0.138	-0.402	0.000
43	A	56	GLY	0	0.039	0.016	2.542	-1.857	0.019	0.953	-1.291	-1.538	-0.005
44	A	57	LYS	1	0.902	0.958	3.115	1.301	0.927	0.073	0.573	-0.272	0.000
45	A	58	PRO	0	-0.005	0.007	6.881	-0.192	-0.192	0.000	0.000	0.000	0.000
46	A	59	VAL	0	-0.021	-0.027	8.877	0.136	0.136	0.000	0.000	0.000	0.000
47	A	60	ILE	0	-0.013	0.008	8.852	-0.238	-0.238	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.038	-0.015	10.271	0.140	0.140	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.022	-0.040	12.011	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.037	-0.019	14.678	0.046	0.046	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.025	-0.006	17.051	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.879	0.934	20.418	0.190	0.190	0.000	0.000	0.000	0.000
53	A	66	THR	0	0.053	0.018	23.479	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	67	TRP	0	-0.051	-0.018	24.268	0.002	0.002	0.000	0.000	0.000	0.000
55	A	68	LYS	1	1.006	0.990	29.781	0.071	0.071	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.027	-0.011	31.581	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.848	-0.897	33.750	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.039	-0.046	35.292	0.001	0.001	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.001	0.008	30.965	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.045	-0.018	30.378	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	74	PRO	0	0.037	0.003	28.122	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	75	MET	0	-0.073	-0.022	29.101	0.008	0.008	0.000	0.000	0.000	0.000
63	A	76	HIS	0	-0.006	0.004	28.154	0.001	0.001	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.021	0.006	22.895	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.728	-0.783	21.972	-0.201	-0.201	0.000	0.000	0.000	0.000
66	A	79	SER	0	-0.036	-0.019	17.508	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	80	GLY	0	0.041	0.018	17.069	0.034	0.034	0.000	0.000	0.000	0.000
68	A	81	TYR	0	-0.048	-0.020	12.176	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	82	PHE	0	0.040	0.024	14.334	0.047	0.047	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.820	0.879	13.573	0.225	0.225	0.000	0.000	0.000	0.000
71	A	84	PRO	0	0.046	0.035	13.255	0.054	0.054	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.897	0.933	14.980	0.204	0.204	0.000	0.000	0.000	0.000
73	A	86	PRO	0	0.027	0.013	16.214	0.003	0.003	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.818	-0.867	18.474	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.058	0.039	20.452	0.017	0.017	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.067	-0.052	21.555	0.001	0.001	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.005	-0.021	17.449	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.844	-0.888	18.902	-0.212	-0.212	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.030	-0.019	18.347	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	93	VAL	0	-0.019	0.001	18.394	0.031	0.031	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.009	0.003	19.550	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.006	0.008	21.635	0.023	0.023	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.009	-0.024	23.018	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	SER	0	-0.029	-0.034	25.715	0.013	0.013	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.013	-0.005	27.112	0.007	0.007	0.000	0.000	0.000	0.000
86	A	99	GLY	0	-0.002	0.008	28.932	0.009	0.009	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.003	0.018	29.161	0.006	0.006	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.014	-0.008	25.111	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.763	-0.854	25.199	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.029	-0.012	23.717	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.028	-0.043	23.179	0.013	0.013	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.877	0.929	23.105	0.150	0.150	0.000	0.000	0.000	0.000
93	A	106	GLY	0	0.003	-0.003	23.808	0.014	0.014	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.031	-0.016	23.293	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	108	TYR	0	-0.075	-0.044	17.920	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.014	-0.014	22.215	0.001	0.001	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.005	-0.014	19.748	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.908	-0.949	22.153	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.877	-0.917	25.393	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	113	GLN	0	-0.034	-0.007	20.693	0.009	0.009	0.000	0.000	0.000	0.000
101	A	114	SER	0	-0.015	-0.011	22.830	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.020	-0.025	18.736	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.914	0.956	23.123	0.183	0.183	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.025	-0.004	21.740	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.977	0.966	26.041	0.147	0.147	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.005	0.014	27.875	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.866	-0.919	27.548	-0.143	-0.143	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.046	-0.032	28.134	0.011	0.011	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.026	0.017	28.898	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	123	GLY	0	-0.031	-0.014	29.806	0.009	0.009	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.061	-0.055	30.961	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.046	0.040	33.214	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.008	-0.008	34.960	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.930	0.945	37.969	0.070	0.070	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.024	0.016	33.465	0.002	0.002	0.000	0.000	0.000	0.000
116	A	129	LYS	1	0.868	0.951	36.136	0.087	0.087	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.847	-0.899	33.248	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	131	ILE	0	0.030	0.010	28.993	0.003	0.003	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.020	-0.003	29.341	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.739	0.815	24.101	0.209	0.209	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.803	-0.871	26.290	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.006	-0.019	22.332	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.893	-0.950	24.631	-0.179	-0.179	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.073	-0.020	20.662	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	138	VAL	0	0.027	0.011	24.100	0.012	0.012	0.000	0.000	0.000	0.000
126	A	139	ASP	-1	-0.912	-0.960	27.002	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	140	GLY	0	-0.015	-0.004	22.793	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.837	0.902	22.447	0.145	0.145	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.021	0.002	19.581	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.037	-0.013	23.274	0.020	0.020	0.000	0.000	0.000	0.000
131	A	144	TYR	0	-0.012	-0.047	24.409	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.003	-0.002	27.033	0.015	0.015	0.000	0.000	0.000	0.000
133	A	146	VAL	0	-0.009	0.000	27.677	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	147	ARG	1	0.809	0.889	30.311	0.146	0.146	0.000	0.000	0.000	0.000
135	A	148	MET	0	0.028	0.014	32.620	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.003	-0.006	35.071	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	THR	0	0.007	-0.011	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.002	-0.018	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	THR	0	-0.001	0.007	43.107	0.002	0.002	0.000	0.000	0.000	0.000
140	A	153	ASN	0	-0.044	-0.002	41.766	0.002	0.002	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.085	0.034	41.198	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.003	0.013	34.005	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.032	-0.022	37.530	0.004	0.004	0.000	0.000	0.000	0.000
144	A	157	PRO	0	0.013	-0.011	35.603	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.043	-0.020	33.134	0.004	0.004	0.000	0.000	0.000	0.000
146	A	159	LEU	0	0.024	0.013	29.634	0.004	0.004	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.858	0.941	30.483	0.100	0.100	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.020	0.016	27.151	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	ILE	0	0.025	0.011	27.017	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.064	-0.030	21.999	0.007	0.007	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.777	-0.869	23.804	-0.182	-0.182	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.827	0.913	14.404	0.511	0.511	0.000	0.000	0.000	0.000
153	A	166	LEU	0	-0.048	-0.023	17.745	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:PRO)