FMO DATABASE

FMODB ID: 17GJZ

Calculation Name: 2QLV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLV

Chain ID: B

ChEMBL ID:

UniProt ID: P12904

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1268794.918341
FMO2-HF: Nuclear repulsion	1206128.715323
FMO2-HF: Total energy	-62666.203019
FMO2-MP2: Total energy	-62849.524092

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(B:161:SER)

Summations of interaction energy for fragment #1(B:161:SER)

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.
-3.007	-0.968	0.022	-0.948	-1.113	0.002

Interaction energy analysis for fragmet #1(B:161:SER)

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 : 0.009

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	B	163	MET	0	-0.094	-0.050	3.225	-1.166	0.873	0.022	-0.948	-1.113	0.002
4	B	164	VAL	0	0.060	0.030	5.529	-0.691	-0.691	0.000	0.000	0.000	0.000
5	B	165	PRO	0	-0.019	-0.022	9.136	-0.050	-0.050	0.000	0.000	0.000	0.000
6	B	166	VAL	0	-0.022	-0.004	11.670	0.092	0.092	0.000	0.000	0.000	0.000
7	B	167	GLU	-1	-0.838	-0.909	14.374	-0.070	-0.070	0.000	0.000	0.000	0.000
8	B	168	ILE	0	-0.057	-0.016	16.955	0.040	0.040	0.000	0.000	0.000	0.000
9	B	169	ARG	1	0.856	0.907	19.880	-0.064	-0.064	0.000	0.000	0.000	0.000
10	B	170	TRP	0	-0.022	-0.027	23.529	0.022	0.022	0.000	0.000	0.000	0.000
11	B	171	GLN	0	0.036	0.021	26.808	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	172	GLN	0	0.002	-0.010	30.327	0.008	0.008	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.050	0.048	32.846	0.000	0.000	0.000	0.000	0.000	0.000
14	B	174	GLY	0	0.004	0.009	32.166	0.005	0.005	0.000	0.000	0.000	0.000
15	B	175	SER	0	-0.026	-0.033	32.620	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	176	LYS	1	0.826	0.905	26.828	0.021	0.021	0.000	0.000	0.000	0.000
17	B	177	VAL	0	0.037	0.037	25.019	0.009	0.009	0.000	0.000	0.000	0.000
18	B	178	TYR	0	-0.001	-0.001	22.816	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	179	VAL	0	-0.003	0.012	18.920	0.016	0.016	0.000	0.000	0.000	0.000
20	B	180	THR	0	-0.008	-0.003	19.832	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.092	0.018	18.594	0.005	0.005	0.000	0.000	0.000	0.000
22	B	182	SER	0	-0.032	-0.011	17.129	0.018	0.018	0.000	0.000	0.000	0.000
23	B	183	PHE	0	0.008	0.006	12.561	0.049	0.049	0.000	0.000	0.000	0.000
24	B	184	THR	0	-0.016	-0.015	13.220	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	185	LYS	1	0.949	0.972	14.350	-0.407	-0.407	0.000	0.000	0.000	0.000
26	B	186	TRP	0	0.019	0.012	18.014	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	187	ARG	1	0.927	0.963	19.362	-0.193	-0.193	0.000	0.000	0.000	0.000
28	B	188	LYS	1	0.949	0.965	16.292	0.010	0.010	0.000	0.000	0.000	0.000
29	B	189	MET	0	0.029	0.031	19.540	0.021	0.021	0.000	0.000	0.000	0.000
30	B	190	ILE	0	-0.051	-0.020	15.713	-0.026	-0.026	0.000	0.000	0.000	0.000
31	B	191	GLY	0	0.035	0.017	19.170	0.020	0.020	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.059	-0.033	20.603	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	193	ILE	0	0.011	0.007	20.751	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	194	PRO	0	0.029	0.008	24.283	0.010	0.010	0.000	0.000	0.000	0.000
35	B	195	ASP	-1	-0.789	-0.889	25.877	-0.014	-0.014	0.000	0.000	0.000	0.000
36	B	196	SER	0	-0.072	-0.044	27.560	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	197	ASP	-1	-0.929	-0.955	29.373	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	198	ASN	0	0.027	0.018	30.183	0.004	0.004	0.000	0.000	0.000	0.000
39	B	199	ASN	0	0.060	0.009	31.421	0.000	0.000	0.000	0.000	0.000	0.000
40	B	200	GLY	0	-0.003	0.013	33.169	0.005	0.005	0.000	0.000	0.000	0.000
41	B	201	SER	0	-0.061	-0.031	28.696	0.013	0.013	0.000	0.000	0.000	0.000
42	B	202	PHE	0	-0.018	-0.001	25.627	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	203	HIS	0	0.006	-0.007	20.324	0.001	0.001	0.000	0.000	0.000	0.000
44	B	204	VAL	0	0.009	0.000	16.809	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	205	LYS	1	0.865	0.936	15.463	0.114	0.114	0.000	0.000	0.000	0.000
46	B	206	LEU	0	-0.023	-0.020	12.447	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	207	ARG	1	0.964	0.977	5.228	1.328	1.328	0.000	0.000	0.000	0.000
48	B	208	LEU	0	-0.003	0.013	8.225	0.043	0.043	0.000	0.000	0.000	0.000
49	B	209	LEU	0	0.056	0.023	5.964	0.183	0.183	0.000	0.000	0.000	0.000
50	B	210	PRO	0	0.069	0.035	7.461	-0.453	-0.453	0.000	0.000	0.000	0.000
51	B	211	GLY	0	0.005	0.006	10.652	0.020	0.020	0.000	0.000	0.000	0.000
52	B	212	THR	0	-0.010	-0.012	14.082	-0.052	-0.052	0.000	0.000	0.000	0.000
53	B	213	HIS	1	0.796	0.896	11.923	-0.863	-0.863	0.000	0.000	0.000	0.000
54	B	214	ARG	1	0.867	0.908	17.081	-0.374	-0.374	0.000	0.000	0.000	0.000
55	B	215	PHE	0	-0.008	-0.014	19.100	0.023	0.023	0.000	0.000	0.000	0.000
56	B	216	ARG	1	0.878	0.937	21.098	-0.148	-0.148	0.000	0.000	0.000	0.000
57	B	217	PHE	0	0.057	0.023	23.156	0.003	0.003	0.000	0.000	0.000	0.000
58	B	218	ILE	0	-0.038	-0.016	24.758	0.003	0.003	0.000	0.000	0.000	0.000
59	B	219	VAL	0	0.011	0.001	27.316	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	220	ASP	-1	-0.727	-0.846	30.044	0.008	0.008	0.000	0.000	0.000	0.000
61	B	221	ASN	0	-0.023	-0.021	30.985	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	222	GLU	-1	-0.811	-0.867	31.944	0.046	0.046	0.000	0.000	0.000	0.000
63	B	223	LEU	0	-0.040	-0.032	27.041	0.004	0.004	0.000	0.000	0.000	0.000
64	B	224	ARG	1	0.832	0.899	28.661	-0.049	-0.049	0.000	0.000	0.000	0.000
65	B	225	VAL	0	-0.034	-0.027	27.346	0.013	0.013	0.000	0.000	0.000	0.000
66	B	226	SER	0	-0.021	-0.010	27.014	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	227	ASP	-1	-0.821	-0.907	28.639	0.104	0.104	0.000	0.000	0.000	0.000
68	B	228	PHE	0	-0.032	-0.008	29.297	0.003	0.003	0.000	0.000	0.000	0.000
69	B	229	LEU	0	-0.013	-0.003	23.249	0.009	0.009	0.000	0.000	0.000	0.000
70	B	230	PRO	0	0.003	0.011	23.413	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	231	THR	0	0.051	0.032	25.390	0.009	0.009	0.000	0.000	0.000	0.000
72	B	232	ALA	0	-0.067	-0.035	25.613	0.007	0.007	0.000	0.000	0.000	0.000
73	B	233	THR	0	0.041	0.030	27.723	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	234	ASP	-1	-0.808	-0.872	24.394	0.299	0.299	0.000	0.000	0.000	0.000
75	B	235	GLN	0	-0.041	-0.033	24.619	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	236	MET	0	0.007	0.014	28.725	-0.011	-0.011	0.000	0.000	0.000	0.000
77	B	237	GLY	0	0.054	0.032	30.578	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	238	ASN	0	-0.055	-0.037	28.038	0.000	0.000	0.000	0.000	0.000	0.000
79	B	239	PHE	0	0.099	0.050	28.298	0.019	0.019	0.000	0.000	0.000	0.000
80	B	240	VAL	0	-0.029	-0.007	24.277	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	241	ASN	0	0.061	0.030	23.535	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	242	TYR	0	-0.112	-0.084	20.947	0.016	0.016	0.000	0.000	0.000	0.000
83	B	243	ILE	0	0.052	0.029	16.334	-0.023	-0.023	0.000	0.000	0.000	0.000
84	B	244	GLU	-1	-0.772	-0.841	17.616	0.530	0.530	0.000	0.000	0.000	0.000
85	B	245	VAL	0	-0.019	0.004	11.350	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	246	ARG	1	0.873	0.908	13.609	-0.287	-0.287	0.000	0.000	0.000	0.000
87	B	247	GLN	0	0.046	0.026	11.815	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	306	THR	0	-0.034	-0.028	45.965	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	307	THR	0	-0.034	-0.016	46.881	0.005	0.005	0.000	0.000	0.000	0.000
90	B	308	ASP	-1	-0.893	-0.944	48.591	0.077	0.077	0.000	0.000	0.000	0.000
91	B	309	ILE	0	0.007	-0.004	44.703	0.003	0.003	0.000	0.000	0.000	0.000
92	B	310	PRO	0	0.001	0.009	42.913	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	311	ALA	0	0.062	0.016	45.703	0.002	0.002	0.000	0.000	0.000	0.000
94	B	312	VAL	0	-0.007	-0.006	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	313	PHE	0	-0.038	-0.019	38.990	0.004	0.004	0.000	0.000	0.000	0.000
96	B	314	THR	0	-0.016	-0.011	44.350	0.000	0.000	0.000	0.000	0.000	0.000
97	B	315	ASP	-1	-0.777	-0.862	48.150	0.063	0.063	0.000	0.000	0.000	0.000
98	B	316	PRO	0	0.041	0.015	48.817	0.002	0.002	0.000	0.000	0.000	0.000
99	B	317	SER	0	-0.021	-0.036	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	318	VAL	0	-0.087	-0.053	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	319	MET	0	-0.028	0.001	43.601	0.001	0.001	0.000	0.000	0.000	0.000
102	B	320	GLU	-1	-0.869	-0.938	45.035	0.075	0.075	0.000	0.000	0.000	0.000
103	B	321	ARG	1	0.877	0.938	46.607	-0.064	-0.064	0.000	0.000	0.000	0.000
104	B	322	TYR	0	0.005	0.021	37.363	0.001	0.001	0.000	0.000	0.000	0.000
105	B	323	TYR	0	0.062	0.032	40.517	0.004	0.004	0.000	0.000	0.000	0.000
106	B	324	TYR	0	-0.029	-0.012	42.710	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	325	THR	0	-0.107	-0.084	41.749	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	326	LEU	0	-0.020	0.014	35.708	0.002	0.002	0.000	0.000	0.000	0.000
109	B	327	ASP	-1	-0.880	-0.943	38.499	0.090	0.090	0.000	0.000	0.000	0.000
110	B	328	ARG	1	0.785	0.909	38.838	-0.066	-0.066	0.000	0.000	0.000	0.000
111	B	340	PRO	0	0.032	-0.003	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	341	PRO	0	-0.036	-0.001	26.042	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	342	GLN	0	0.036	0.007	22.700	0.011	0.011	0.000	0.000	0.000	0.000
114	B	343	LEU	0	-0.002	0.005	22.758	0.007	0.007	0.000	0.000	0.000	0.000
115	B	344	PRO	0	-0.012	-0.010	19.634	0.027	0.027	0.000	0.000	0.000	0.000
116	B	345	PRO	0	-0.018	-0.014	15.221	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	346	GLN	0	0.002	0.016	16.218	-0.032	-0.032	0.000	0.000	0.000	0.000
118	B	375	HIS	0	0.070	0.034	15.259	-0.063	-0.063	0.000	0.000	0.000	0.000
119	B	376	VAL	0	-0.069	-0.043	16.986	-0.050	-0.050	0.000	0.000	0.000	0.000
120	B	377	VAL	0	-0.006	-0.014	17.323	-0.037	-0.037	0.000	0.000	0.000	0.000
121	B	378	LEU	0	-0.012	-0.014	20.424	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	379	ASN	0	-0.022	-0.017	23.698	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	380	HIS	0	0.048	0.049	24.007	-0.020	-0.020	0.000	0.000	0.000	0.000
124	B	381	LEU	0	0.020	0.029	28.571	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	382	VAL	0	-0.007	-0.001	27.610	0.017	0.017	0.000	0.000	0.000	0.000
126	B	383	THR	0	0.042	0.019	30.322	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	384	SER	0	-0.042	-0.027	31.772	0.010	0.010	0.000	0.000	0.000	0.000
128	B	385	SER	0	-0.008	-0.015	34.146	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	386	ILE	0	0.055	0.028	36.675	0.000	0.000	0.000	0.000	0.000	0.000
130	B	387	LYS	1	0.891	0.954	36.413	-0.162	-0.162	0.000	0.000	0.000	0.000
131	B	388	HIS	0	0.054	0.029	41.669	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	389	ASN	0	0.040	0.022	44.935	0.003	0.003	0.000	0.000	0.000	0.000
133	B	390	THR	0	-0.015	-0.020	43.080	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	391	LEU	0	0.021	0.026	38.169	0.004	0.004	0.000	0.000	0.000	0.000
135	B	392	CYS	0	-0.023	-0.011	36.426	0.000	0.000	0.000	0.000	0.000	0.000
136	B	393	VAL	0	-0.003	0.013	34.871	0.008	0.008	0.000	0.000	0.000	0.000
137	B	394	ALA	0	0.028	0.006	31.504	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	395	SER	0	-0.016	-0.021	30.038	0.003	0.003	0.000	0.000	0.000	0.000
139	B	396	ILE	0	-0.034	-0.010	24.064	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	397	VAL	0	0.053	0.030	27.811	0.000	0.000	0.000	0.000	0.000	0.000
141	B	398	ARG	1	0.875	0.945	22.356	-0.348	-0.348	0.000	0.000	0.000	0.000
142	B	399	TYR	0	0.038	0.003	27.996	-0.023	-0.023	0.000	0.000	0.000	0.000
143	B	400	LYS	1	0.961	0.983	29.503	-0.151	-0.151	0.000	0.000	0.000	0.000
144	B	401	GLN	0	0.025	0.014	24.999	0.014	0.014	0.000	0.000	0.000	0.000
145	B	402	LYS	1	0.868	0.942	25.017	-0.189	-0.189	0.000	0.000	0.000	0.000
146	B	403	TYR	0	0.002	-0.030	21.503	0.000	0.000	0.000	0.000	0.000	0.000
147	B	404	VAL	0	0.020	0.014	26.787	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	405	THR	0	0.008	0.001	27.277	0.009	0.009	0.000	0.000	0.000	0.000
149	B	406	GLN	0	0.027	0.028	29.528	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	407	ILE	0	-0.019	-0.022	31.896	0.010	0.010	0.000	0.000	0.000	0.000
151	B	408	LEU	0	-0.002	0.010	35.020	-0.008	-0.008	0.000	0.000	0.000	0.000
152	B	409	TYR	0	0.047	0.017	37.562	0.006	0.006	0.000	0.000	0.000	0.000
153	B	410	THR	0	-0.018	-0.024	40.834	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	411	PRO	0	0.010	0.018	43.707	0.003	0.003	0.000	0.000	0.000	0.000
155	B	412	ILE	0	-0.038	-0.017	44.432	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:161:SER)