FMO DATABASE

FMODB ID: QYG4Y

Calculation Name: 2V14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V14

Chain ID: A

ChEMBL ID:

UniProt ID: Q96L93

Base Structure: X-ray

Registration Date: 2023-09-19

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1286138.000913
FMO2-HF: Nuclear repulsion	1231354.687906
FMO2-HF: Total energy	-54783.313007
FMO2-MP2: Total energy	-54944.968972

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:1179:ASP)

Summations of interaction energy for fragment #1(A:1179:ASP)

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.
-152.581	-146.187	0.225	-3.018	-3.603	0.023

Interaction energy analysis for fragmet #1(A:1179:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.954

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	1181	LYS	1	0.927	0.964	3.022	-73.473	-69.011	0.125	-2.242	-2.346	0.015
4	A	1182	ASP	-1	-0.836	-0.894	3.229	24.010	25.687	0.101	-0.742	-1.037	0.008
5	A	1183	PRO	0	0.045	0.033	4.397	-1.861	-1.606	-0.001	-0.034	-0.220	0.000
6	A	1184	ILE	0	0.007	0.004	5.741	-3.287	-3.287	0.000	0.000	0.000	0.000
7	A	1185	LYS	1	0.791	0.891	6.631	-32.209	-32.209	0.000	0.000	0.000	0.000
8	A	1186	ILE	0	0.014	-0.007	9.467	-1.513	-1.513	0.000	0.000	0.000	0.000
9	A	1187	SER	0	-0.021	-0.004	13.188	-0.109	-0.109	0.000	0.000	0.000	0.000
10	A	1188	ILE	0	-0.009	0.003	15.929	-0.359	-0.359	0.000	0.000	0.000	0.000
11	A	1189	PRO	0	-0.035	0.003	18.113	-0.424	-0.424	0.000	0.000	0.000	0.000
12	A	1190	ARG	1	0.887	0.930	20.606	-12.744	-12.744	0.000	0.000	0.000	0.000
13	A	1191	TYR	0	-0.042	-0.038	24.230	0.407	0.407	0.000	0.000	0.000	0.000
14	A	1192	VAL	0	0.030	0.011	27.058	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	1193	LEU	0	-0.011	-0.002	29.995	0.012	0.012	0.000	0.000	0.000	0.000
16	A	1194	CYS	0	-0.004	0.003	31.756	0.040	0.040	0.000	0.000	0.000	0.000
17	A	1195	GLY	0	0.039	0.020	34.551	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	1196	GLN	0	0.075	0.025	37.964	0.142	0.142	0.000	0.000	0.000	0.000
19	A	1197	GLY	0	0.041	0.029	41.411	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	1198	LYS	1	0.868	0.899	42.315	-6.761	-6.761	0.000	0.000	0.000	0.000
21	A	1199	ASP	-1	-0.800	-0.874	39.944	7.299	7.299	0.000	0.000	0.000	0.000
22	A	1200	ALA	0	-0.106	-0.022	38.158	0.245	0.245	0.000	0.000	0.000	0.000
23	A	1201	HIS	1	0.721	0.821	32.644	-8.702	-8.702	0.000	0.000	0.000	0.000
24	A	1202	PHE	0	0.069	0.035	30.704	0.029	0.029	0.000	0.000	0.000	0.000
25	A	1203	GLU	-1	-0.832	-0.926	28.085	9.805	9.805	0.000	0.000	0.000	0.000
26	A	1204	PHE	0	-0.021	-0.024	23.987	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	1205	GLU	-1	-0.745	-0.841	21.198	12.651	12.651	0.000	0.000	0.000	0.000
28	A	1206	VAL	0	-0.012	-0.015	17.904	0.394	0.394	0.000	0.000	0.000	0.000
29	A	1207	LYS	1	0.979	0.992	13.957	-17.454	-17.454	0.000	0.000	0.000	0.000
30	A	1208	ILE	0	-0.019	-0.015	13.081	0.456	0.456	0.000	0.000	0.000	0.000
31	A	1209	THR	0	0.006	-0.013	8.142	-1.174	-1.174	0.000	0.000	0.000	0.000
32	A	1210	VAL	0	-0.036	-0.011	8.995	0.836	0.836	0.000	0.000	0.000	0.000
33	A	1211	LEU	0	0.011	-0.001	5.078	-1.234	-1.234	0.000	0.000	0.000	0.000
34	A	1212	ASP	-1	-0.860	-0.922	6.995	28.797	28.797	0.000	0.000	0.000	0.000
35	A	1213	GLU	-1	-0.883	-0.923	9.412	16.814	16.814	0.000	0.000	0.000	0.000
36	A	1214	THR	0	-0.018	-0.016	11.655	0.776	0.776	0.000	0.000	0.000	0.000
37	A	1215	TRP	0	-0.088	-0.052	13.443	-1.063	-1.063	0.000	0.000	0.000	0.000
38	A	1216	THR	0	-0.010	-0.002	16.759	0.778	0.778	0.000	0.000	0.000	0.000
39	A	1217	VAL	0	-0.033	-0.007	19.473	-0.550	-0.550	0.000	0.000	0.000	0.000
40	A	1218	PHE	0	0.022	0.018	22.261	0.150	0.150	0.000	0.000	0.000	0.000
41	A	1219	ARG	1	0.749	0.864	23.677	-12.105	-12.105	0.000	0.000	0.000	0.000
42	A	1220	ARG	1	0.995	1.019	26.318	-8.716	-8.716	0.000	0.000	0.000	0.000
43	A	1221	TYR	0	-0.037	-0.059	28.296	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	1222	SER	0	0.000	-0.018	29.051	0.152	0.152	0.000	0.000	0.000	0.000
45	A	1223	ARG	1	0.978	0.998	26.849	-10.708	-10.708	0.000	0.000	0.000	0.000
46	A	1224	PHE	0	0.054	0.030	21.696	0.093	0.093	0.000	0.000	0.000	0.000
47	A	1225	ARG	1	0.876	0.943	26.004	-8.928	-8.928	0.000	0.000	0.000	0.000
48	A	1226	GLU	-1	-0.762	-0.868	28.832	9.198	9.198	0.000	0.000	0.000	0.000
49	A	1227	MET	0	-0.001	0.042	20.780	0.028	0.028	0.000	0.000	0.000	0.000
50	A	1228	HIS	0	0.036	0.037	25.355	0.336	0.336	0.000	0.000	0.000	0.000
51	A	1229	LYS	1	0.820	0.885	26.291	-9.118	-9.118	0.000	0.000	0.000	0.000
52	A	1230	THR	0	-0.012	-0.020	27.822	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	1231	LEU	0	-0.011	-0.014	22.280	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	1232	LYS	1	0.924	0.974	26.074	-10.070	-10.070	0.000	0.000	0.000	0.000
55	A	1233	LEU	0	-0.016	-0.005	27.473	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	1234	LYS	1	0.882	0.957	24.730	-12.324	-12.324	0.000	0.000	0.000	0.000
57	A	1235	TYR	0	0.026	0.005	23.103	0.149	0.149	0.000	0.000	0.000	0.000
58	A	1236	ALA	0	0.096	0.052	25.846	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	1237	GLU	-1	-0.781	-0.880	20.859	13.825	13.825	0.000	0.000	0.000	0.000
60	A	1238	LEU	0	-0.024	-0.019	20.938	0.270	0.270	0.000	0.000	0.000	0.000
61	A	1239	ALA	0	-0.061	-0.041	24.310	-0.287	-0.287	0.000	0.000	0.000	0.000
62	A	1240	ALA	0	0.004	0.009	24.049	-0.301	-0.301	0.000	0.000	0.000	0.000
63	A	1241	LEU	0	-0.035	0.002	20.517	0.087	0.087	0.000	0.000	0.000	0.000
64	A	1242	GLU	-1	-0.924	-0.957	24.646	9.901	9.901	0.000	0.000	0.000	0.000
65	A	1243	PHE	0	-0.071	-0.037	25.344	0.217	0.217	0.000	0.000	0.000	0.000
66	A	1244	PRO	0	0.061	0.039	25.681	-0.384	-0.384	0.000	0.000	0.000	0.000
67	A	1245	PRO	0	0.071	0.046	28.612	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	1246	LYS	1	0.893	0.957	32.125	-8.451	-8.451	0.000	0.000	0.000	0.000
69	A	1247	LYS	1	1.004	1.005	34.235	-8.647	-8.647	0.000	0.000	0.000	0.000
70	A	1248	LEU	0	0.047	0.033	37.630	0.095	0.095	0.000	0.000	0.000	0.000
71	A	1249	PHE	0	0.032	0.007	40.656	0.005	0.005	0.000	0.000	0.000	0.000
72	A	1250	GLY	0	0.065	0.018	39.727	0.127	0.127	0.000	0.000	0.000	0.000
73	A	1251	ASN	0	-0.052	-0.036	35.627	0.372	0.372	0.000	0.000	0.000	0.000
74	A	1252	LYS	1	0.967	0.973	36.395	-6.955	-6.955	0.000	0.000	0.000	0.000
75	A	1253	ASP	-1	-0.767	-0.832	37.053	7.978	7.978	0.000	0.000	0.000	0.000
76	A	1254	GLU	-1	-0.787	-0.900	33.171	9.007	9.007	0.000	0.000	0.000	0.000
77	A	1255	ARG	1	0.881	0.920	32.362	-7.600	-7.600	0.000	0.000	0.000	0.000
78	A	1256	VAL	0	0.007	0.012	32.046	0.245	0.245	0.000	0.000	0.000	0.000
79	A	1257	ILE	0	-0.073	-0.022	29.874	0.303	0.303	0.000	0.000	0.000	0.000
80	A	1258	ALA	0	0.033	0.007	28.192	0.395	0.395	0.000	0.000	0.000	0.000
81	A	1259	GLU	-1	-0.883	-0.926	27.061	10.091	10.091	0.000	0.000	0.000	0.000
82	A	1260	ARG	1	0.858	0.915	26.966	-9.092	-9.092	0.000	0.000	0.000	0.000
83	A	1261	ARG	1	0.852	0.910	20.106	-12.809	-12.809	0.000	0.000	0.000	0.000
84	A	1262	SER	0	0.019	0.005	22.607	0.630	0.630	0.000	0.000	0.000	0.000
85	A	1263	HIS	0	-0.027	-0.022	22.241	0.932	0.932	0.000	0.000	0.000	0.000
86	A	1264	LEU	0	-0.043	-0.017	23.062	0.252	0.252	0.000	0.000	0.000	0.000
87	A	1265	GLU	-1	-0.791	-0.884	17.613	15.778	15.778	0.000	0.000	0.000	0.000
88	A	1266	LYS	1	0.822	0.894	17.936	-14.346	-14.346	0.000	0.000	0.000	0.000
89	A	1267	TYR	0	0.037	-0.009	18.942	0.611	0.611	0.000	0.000	0.000	0.000
90	A	1268	LEU	0	0.000	-0.012	17.098	0.292	0.292	0.000	0.000	0.000	0.000
91	A	1269	ARG	1	0.838	0.913	13.579	-16.920	-16.920	0.000	0.000	0.000	0.000
92	A	1270	ASP	-1	-0.784	-0.870	15.058	16.571	16.571	0.000	0.000	0.000	0.000
93	A	1271	PHE	0	-0.042	-0.025	17.333	0.205	0.205	0.000	0.000	0.000	0.000
94	A	1272	PHE	0	0.018	-0.013	12.751	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	1273	SER	0	-0.007	0.001	13.083	1.369	1.369	0.000	0.000	0.000	0.000
96	A	1274	VAL	0	0.010	0.006	14.130	0.381	0.381	0.000	0.000	0.000	0.000
97	A	1275	MET	0	-0.030	-0.003	16.570	-0.149	-0.149	0.000	0.000	0.000	0.000
98	A	1276	LEU	0	0.038	0.053	9.904	0.011	0.011	0.000	0.000	0.000	0.000
99	A	1277	GLN	0	0.023	0.012	11.361	2.201	2.201	0.000	0.000	0.000	0.000
100	A	1278	SER	0	-0.082	-0.040	14.808	-0.726	-0.726	0.000	0.000	0.000	0.000
101	A	1279	ALA	0	0.047	0.006	18.221	0.362	0.362	0.000	0.000	0.000	0.000
102	A	1280	THR	0	-0.049	-0.025	19.583	-0.332	-0.332	0.000	0.000	0.000	0.000
103	A	1281	SER	0	0.003	-0.005	17.574	-0.816	-0.816	0.000	0.000	0.000	0.000
104	A	1282	PRO	0	-0.053	-0.027	18.938	0.567	0.567	0.000	0.000	0.000	0.000
105	A	1283	LEU	0	-0.021	-0.020	14.651	0.363	0.363	0.000	0.000	0.000	0.000
106	A	1284	HIS	0	-0.008	0.004	13.930	1.531	1.531	0.000	0.000	0.000	0.000
107	A	1285	ILE	0	0.024	-0.009	9.212	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	1286	ASN	0	-0.029	-0.008	11.452	3.004	3.004	0.000	0.000	0.000	0.000
109	A	1287	LYS	1	0.856	0.930	13.582	-18.758	-18.758	0.000	0.000	0.000	0.000
110	A	1288	VAL	0	0.030	0.006	14.970	1.161	1.161	0.000	0.000	0.000	0.000
111	A	1289	GLY	0	0.011	0.003	15.649	-0.889	-0.889	0.000	0.000	0.000	0.000
112	A	1290	LEU	0	-0.052	-0.017	11.972	-0.999	-0.999	0.000	0.000	0.000	0.000
113	A	1291	THR	0	-0.004	0.018	13.093	1.246	1.246	0.000	0.000	0.000	0.000
114	A	1292	LEU	0	-0.029	-0.031	9.428	-1.315	-1.315	0.000	0.000	0.000	0.000
115	A	1293	SER	0	0.084	0.038	11.866	0.893	0.893	0.000	0.000	0.000	0.000
116	A	1294	LYS	1	0.904	0.942	13.713	-15.713	-15.713	0.000	0.000	0.000	0.000
117	A	1295	HIS	0	0.008	0.009	15.658	-0.650	-0.650	0.000	0.000	0.000	0.000
118	A	1296	THR	0	0.018	0.008	15.541	-0.611	-0.611	0.000	0.000	0.000	0.000
119	A	1297	ILE	0	0.026	0.017	13.863	-0.708	-0.708	0.000	0.000	0.000	0.000
120	A	1298	CYS	0	-0.053	-0.023	17.076	-0.945	-0.945	0.000	0.000	0.000	0.000
121	A	1299	GLU	-1	-0.846	-0.910	20.245	11.782	11.782	0.000	0.000	0.000	0.000
122	A	1300	PHE	0	-0.032	0.006	18.655	-0.498	-0.498	0.000	0.000	0.000	0.000
123	A	1301	SER	0	-0.001	-0.024	20.869	-0.793	-0.793	0.000	0.000	0.000	0.000
124	A	1302	PRO	0	0.064	0.026	21.758	0.339	0.339	0.000	0.000	0.000	0.000
125	A	1303	PHE	0	-0.077	-0.033	20.703	-0.459	-0.459	0.000	0.000	0.000	0.000
126	A	1304	PHE	0	0.078	0.011	17.983	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	1305	LYS	1	0.809	0.905	20.595	-11.997	-11.997	0.000	0.000	0.000	0.000
128	A	1306	LYS	1	0.865	0.942	20.898	-12.938	-12.938	0.000	0.000	0.000	0.000
129	A	1307	GLY	0	0.012	0.002	24.057	-0.282	-0.282	0.000	0.000	0.000	0.000
130	A	1308	VAL	0	-0.002	-0.022	27.294	0.183	0.183	0.000	0.000	0.000	0.000
131	A	1309	PHE	0	0.011	0.007	28.440	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	1310	ASP	-1	-0.775	-0.840	23.256	11.797	11.797	0.000	0.000	0.000	0.000
133	A	1311	TYR	0	-0.038	-0.051	20.716	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	1312	SER	0	0.077	0.045	18.425	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1179:ASP)