FMO DATABASE

FMODB ID: VQZZ1

Calculation Name: 4XA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XA1

Chain ID: A

ChEMBL ID:

UniProt ID: Q15691

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	OptH
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	-923817.046217
FMO2-HF: Nuclear repulsion	861460.336349
FMO2-HF: Total energy	-62356.709868
FMO2-MP2: Total energy	-62539.708946

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-2.981	0.286	1.101	-1.492	-2.876	-0.008

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.028

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	4	LYS	1	0.908	0.941	3.629	-1.040	0.612	-0.020	-0.615	-1.017	0.002
4	A	5	PRO	0	0.008	-0.019	5.621	-0.126	-0.126	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.977	-1.005	8.197	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.815	-0.871	5.744	0.433	0.484	-0.001	-0.012	-0.037	0.000
7	A	8	HIS	0	-0.055	-0.027	6.743	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.870	-0.961	8.380	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.909	-0.922	11.823	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.071	-0.056	10.090	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.037	-0.030	11.353	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.022	0.019	14.478	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.934	0.976	14.781	0.099	0.099	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.068	-0.042	14.060	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.008	0.014	18.064	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.835	-0.917	20.553	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.027	-0.031	22.667	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.965	-0.979	24.697	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.036	-0.002	18.286	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.044	0.022	22.924	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.016	-0.034	21.649	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.009	-0.029	20.912	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.875	-0.935	16.630	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.822	0.952	16.991	0.074	0.074	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.058	-0.045	16.822	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.898	-0.940	14.036	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.005	-0.007	12.273	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.024	0.012	12.122	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.050	-0.026	11.882	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.039	0.017	7.626	-0.148	-0.148	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.055	0.022	7.371	-0.142	-0.142	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.924	0.971	8.446	0.187	0.187	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.015	-0.010	6.089	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.052	0.042	2.624	-1.378	-0.374	1.116	-0.700	-1.421	-0.009
35	A	36	TYR	0	0.055	0.058	4.699	-0.163	-0.039	-0.001	-0.005	-0.118	0.000
36	A	37	GLY	0	-0.005	0.011	7.344	0.051	0.051	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.045	-0.065	3.656	-0.537	-0.101	0.007	-0.160	-0.283	-0.001
38	A	39	PHE	0	0.048	0.019	5.524	0.070	0.070	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.005	-0.009	6.474	0.087	0.087	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.077	-0.041	8.583	0.059	0.059	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.876	-0.939	5.721	-0.387	-0.387	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.089	-0.036	8.838	0.060	0.060	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.010	-0.026	11.053	0.046	0.046	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.813	-0.878	11.762	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.043	0.050	13.796	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.007	0.007	16.084	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.960	0.976	8.777	0.289	0.289	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.050	-0.088	15.192	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1173	LYS	1	0.781	0.904	17.210	0.071	0.071	0.000	0.000	0.000	0.000
50	A	1174	MET	0	0.034	0.001	16.329	0.008	0.008	0.000	0.000	0.000	0.000
51	A	1175	ARG	1	0.879	0.959	13.971	0.182	0.182	0.000	0.000	0.000	0.000
52	A	1176	ARG	1	0.936	0.966	18.630	0.102	0.102	0.000	0.000	0.000	0.000
53	A	1177	ASP	-1	-0.811	-0.905	22.056	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	1178	LEU	0	-0.029	-0.004	19.944	0.006	0.006	0.000	0.000	0.000	0.000
55	A	1179	GLU	-1	-0.924	-0.966	22.433	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	1180	GLU	-1	-0.887	-0.960	23.996	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	1181	ALA	0	-0.052	-0.020	26.137	0.006	0.006	0.000	0.000	0.000	0.000
58	A	1182	THR	0	-0.038	-0.020	25.381	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1183	LEU	0	0.057	0.042	27.236	0.005	0.005	0.000	0.000	0.000	0.000
60	A	1184	GLN	0	-0.027	-0.007	30.192	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1185	HIS	0	-0.002	0.001	30.837	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1186	GLU	-1	-0.917	-0.963	29.838	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	1187	ALA	0	-0.035	-0.022	33.678	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1188	THR	0	-0.014	-0.008	35.752	0.003	0.003	0.000	0.000	0.000	0.000
65	A	1189	ALA	0	-0.018	-0.020	36.418	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1190	ALA	0	-0.029	0.000	37.972	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1191	ALA	0	0.027	0.007	39.786	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1192	LEU	0	-0.033	-0.018	40.292	0.002	0.002	0.000	0.000	0.000	0.000
69	A	1193	ARG	1	0.940	0.966	37.789	0.026	0.026	0.000	0.000	0.000	0.000
70	A	1194	LYS	1	0.925	0.977	43.680	0.023	0.023	0.000	0.000	0.000	0.000
71	A	1195	LYS	1	0.983	0.991	45.778	0.018	0.018	0.000	0.000	0.000	0.000
72	A	1196	HIS	0	-0.022	-0.011	46.652	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1197	ALA	0	-0.006	-0.014	47.867	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1198	ASP	-1	-0.856	-0.926	49.596	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	1199	SER	0	-0.025	-0.011	51.421	0.001	0.001	0.000	0.000	0.000	0.000
76	A	1200	VAL	0	-0.027	-0.008	51.255	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1201	ALA	0	-0.010	0.008	53.923	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1202	GLU	-1	-0.876	-0.932	55.777	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	1203	LEU	0	-0.019	-0.036	55.478	0.001	0.001	0.000	0.000	0.000	0.000
80	A	1204	GLY	0	-0.006	0.005	57.803	0.001	0.001	0.000	0.000	0.000	0.000
81	A	1205	GLU	-1	-0.911	-0.964	59.229	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	1206	GLN	0	-0.080	-0.041	60.711	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1207	ILE	0	-0.025	-0.009	60.008	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1208	ASP	-1	-0.880	-0.932	62.820	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	1209	ASN	0	-0.019	-0.016	65.295	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1210	LEU	0	-0.020	-0.018	65.989	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1211	GLN	0	0.001	0.002	65.282	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1212	ARG	1	0.923	0.955	69.408	0.009	0.009	0.000	0.000	0.000	0.000
89	A	1213	VAL	0	-0.010	-0.003	71.507	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1214	LYS	1	0.946	0.987	71.025	0.007	0.007	0.000	0.000	0.000	0.000
91	A	1215	GLN	0	0.001	-0.016	71.192	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1216	LYS	1	0.883	0.968	75.340	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1217	LEU	0	-0.010	-0.016	76.322	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1218	GLU	-1	-0.945	-0.975	75.662	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	1219	LYS	1	0.919	0.958	79.301	0.006	0.006	0.000	0.000	0.000	0.000
96	A	1220	GLU	-1	-0.834	-0.923	81.575	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	1221	LYS	1	0.961	0.991	81.135	0.005	0.005	0.000	0.000	0.000	0.000
98	A	1222	SER	0	-0.103	-0.056	83.781	0.000	0.000	0.000	0.000	0.000	0.000
99	A	1223	GLU	-1	-0.853	-0.926	85.562	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	1224	PHE	0	0.050	0.021	87.083	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1225	LYS	1	0.870	0.944	86.591	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1226	LEU	0	-0.034	-0.035	88.098	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1227	GLU	-1	-0.910	-0.943	91.167	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	1228	LEU	0	-0.038	-0.009	91.683	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1229	ASP	-1	-0.925	-0.973	92.613	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1230	ASP	-1	-0.965	-0.988	95.191	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	1231	VAL	0	-0.001	-0.012	97.322	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1232	THR	0	-0.039	-0.012	97.456	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1233	SER	0	-0.014	-0.005	99.478	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1234	ASN	0	-0.025	-0.004	101.379	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1235	MET	0	-0.030	-0.019	102.950	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1236	GLU	-1	-0.876	-0.929	102.101	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1237	GLN	0	-0.083	-0.038	106.192	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1238	ILE	0	0.014	-0.002	106.787	0.000	0.000	0.000	0.000	0.000	0.000
115	A	211	GLU	-1	-0.938	-0.961	106.859	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	212	LYS	1	0.963	0.978	110.351	0.003	0.003	0.000	0.000	0.000	0.000
117	A	213	GLU	-1	-0.939	-0.967	111.561	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	214	ARG	1	0.938	0.977	111.042	0.003	0.003	0.000	0.000	0.000	0.000
119	A	215	ASP	-1	-0.873	-0.943	113.409	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	216	PHE	0	-0.035	-0.021	116.210	0.000	0.000	0.000	0.000	0.000	0.000
121	A	217	TYR	0	-0.049	-0.034	116.440	0.000	0.000	0.000	0.000	0.000	0.000
122	A	218	PHE	0	0.042	0.017	118.657	0.000	0.000	0.000	0.000	0.000	0.000
123	A	219	GLY	0	0.046	0.027	120.227	0.000	0.000	0.000	0.000	0.000	0.000
124	A	220	LYS	1	0.865	0.944	121.491	0.002	0.002	0.000	0.000	0.000	0.000
125	A	221	LEU	0	0.023	0.016	122.122	0.000	0.000	0.000	0.000	0.000	0.000
126	A	222	ARG	1	0.921	0.966	124.045	0.002	0.002	0.000	0.000	0.000	0.000
127	A	223	ASN	0	-0.057	-0.040	125.219	0.000	0.000	0.000	0.000	0.000	0.000
128	A	224	ILE	0	-0.003	-0.016	128.075	0.000	0.000	0.000	0.000	0.000	0.000
129	A	225	GLU	-1	-0.807	-0.863	127.487	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	226	LEU	0	-0.038	-0.025	129.047	0.000	0.000	0.000	0.000	0.000	0.000
131	A	227	ILE	0	0.022	0.020	131.931	0.000	0.000	0.000	0.000	0.000	0.000
132	A	228	CYS	0	-0.068	-0.028	133.241	0.000	0.000	0.000	0.000	0.000	0.000
133	A	229	GLN	0	0.017	0.008	131.242	0.000	0.000	0.000	0.000	0.000	0.000
134	A	230	GLU	-1	-0.999	-0.988	135.704	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	231	ASN	0	-0.091	-0.058	137.978	0.000	0.000	0.000	0.000	0.000	0.000
136	A	232	GLU	-1	-0.987	-0.979	137.142	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	233	GLY	0	0.002	-0.002	140.849	0.000	0.000	0.000	0.000	0.000	0.000
138	A	234	GLU	-1	-0.974	-0.987	143.821	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	235	ASN	0	-0.061	-0.032	142.470	0.000	0.000	0.000	0.000	0.000	0.000
140	A	236	ASP	-1	-0.829	-0.926	141.292	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	237	PRO	0	-0.009	-0.006	141.296	0.000	0.000	0.000	0.000	0.000	0.000
142	A	238	VAL	0	-0.048	-0.025	137.989	0.000	0.000	0.000	0.000	0.000	0.000
143	A	239	LEU	0	0.060	0.012	137.099	0.000	0.000	0.000	0.000	0.000	0.000
144	A	240	GLN	0	-0.021	-0.004	136.077	0.000	0.000	0.000	0.000	0.000	0.000
145	A	241	ARG	1	0.939	0.974	134.707	0.002	0.002	0.000	0.000	0.000	0.000
146	A	242	ILE	0	-0.017	-0.006	131.501	0.000	0.000	0.000	0.000	0.000	0.000
147	A	243	VAL	0	0.047	0.013	131.335	0.000	0.000	0.000	0.000	0.000	0.000
148	A	244	ASP	-1	-0.892	-0.939	131.301	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	245	ILE	0	-0.110	-0.053	127.443	0.000	0.000	0.000	0.000	0.000	0.000
150	A	246	LEU	0	-0.069	-0.028	127.206	0.000	0.000	0.000	0.000	0.000	0.000
151	A	247	TYR	0	-0.068	-0.072	126.313	0.000	0.000	0.000	0.000	0.000	0.000
152	A	248	ALA	0	-0.007	0.021	126.094	0.000	0.000	0.000	0.000	0.000	0.000
153	A	249	THR	0	-0.065	-0.033	121.251	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)