FMO DATABASE

FMODB ID: V5121

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1269864.423561
FMO2-HF: Nuclear repulsion	1207198.964593
FMO2-HF: Total energy	-62665.458968
FMO2-MP2: Total energy	-62848.834828

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.
-3.357	-1.479	-0.005	-0.809	-1.065	0.001

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 : 0.026 / q_NPA : 0.002

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	-0.086	-0.034	3.381	-0.581	1.297	-0.005	-0.809	-1.065	0.001
4	B	164	VAL	0	0.052	0.024	5.860	-0.765	-0.765	0.000	0.000	0.000	0.000
5	B	165	PRO	0	-0.036	-0.036	9.442	0.012	0.012	0.000	0.000	0.000	0.000
6	B	166	VAL	0	-0.049	-0.022	11.619	0.029	0.029	0.000	0.000	0.000	0.000
7	B	167	GLU	-1	-0.865	-0.951	14.524	0.016	0.016	0.000	0.000	0.000	0.000
8	B	168	ILE	0	-0.069	-0.017	16.904	0.023	0.023	0.000	0.000	0.000	0.000
9	B	169	ARG	1	0.880	0.914	19.878	-0.102	-0.102	0.000	0.000	0.000	0.000
10	B	170	TRP	0	-0.050	-0.031	23.490	0.022	0.022	0.000	0.000	0.000	0.000
11	B	171	GLN	0	0.030	0.024	26.725	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	172	GLN	0	-0.003	-0.024	30.229	0.006	0.006	0.000	0.000	0.000	0.000
13	B	173	GLY	0	0.057	0.050	32.637	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	174	GLY	0	0.013	0.005	31.931	0.007	0.007	0.000	0.000	0.000	0.000
15	B	175	SER	0	-0.059	-0.023	32.511	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	176	LYS	1	0.853	0.916	27.199	-0.028	-0.028	0.000	0.000	0.000	0.000
17	B	177	VAL	0	0.043	0.037	25.062	0.011	0.011	0.000	0.000	0.000	0.000
18	B	178	TYR	0	0.003	0.000	22.759	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	179	VAL	0	0.005	0.027	18.685	0.014	0.014	0.000	0.000	0.000	0.000
20	B	180	THR	0	-0.013	-0.007	19.619	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	181	GLY	0	0.128	0.025	19.177	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	182	SER	0	-0.015	0.006	17.098	0.037	0.037	0.000	0.000	0.000	0.000
23	B	183	PHE	0	-0.013	-0.002	12.843	0.056	0.056	0.000	0.000	0.000	0.000
24	B	184	THR	0	-0.010	-0.009	13.576	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	185	LYS	1	0.932	0.964	14.870	-0.505	-0.505	0.000	0.000	0.000	0.000
26	B	186	TRP	0	-0.009	0.006	18.439	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	187	ARG	1	0.943	0.986	19.791	-0.273	-0.273	0.000	0.000	0.000	0.000
28	B	188	LYS	1	0.999	0.979	16.716	-0.101	-0.101	0.000	0.000	0.000	0.000
29	B	189	MET	0	0.014	0.018	19.642	0.025	0.025	0.000	0.000	0.000	0.000
30	B	190	ILE	0	-0.057	-0.013	15.727	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	191	GLY	0	0.025	0.009	19.154	0.013	0.013	0.000	0.000	0.000	0.000
32	B	192	LEU	0	-0.038	-0.021	20.524	0.001	0.001	0.000	0.000	0.000	0.000
33	B	193	ILE	0	-0.004	-0.002	20.904	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	194	PRO	0	0.043	0.011	24.106	0.011	0.011	0.000	0.000	0.000	0.000
35	B	195	ASP	-1	-0.813	-0.910	26.103	0.026	0.026	0.000	0.000	0.000	0.000
36	B	196	SER	0	-0.038	-0.011	27.415	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	197	ASP	-1	-0.949	-0.959	29.234	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	198	ASN	0	0.010	-0.001	30.476	0.001	0.001	0.000	0.000	0.000	0.000
39	B	199	ASN	0	0.059	0.032	31.379	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	200	GLY	0	0.000	0.007	32.828	0.004	0.004	0.000	0.000	0.000	0.000
41	B	201	SER	0	-0.055	-0.046	28.423	0.014	0.014	0.000	0.000	0.000	0.000
42	B	202	PHE	0	-0.030	-0.008	25.499	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	203	HIS	0	-0.031	-0.022	20.668	0.006	0.006	0.000	0.000	0.000	0.000
44	B	204	VAL	0	0.027	0.005	16.991	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	205	LYS	1	0.945	0.990	15.039	0.076	0.076	0.000	0.000	0.000	0.000
46	B	206	LEU	0	-0.008	0.000	12.495	-0.034	-0.034	0.000	0.000	0.000	0.000
47	B	207	ARG	1	0.969	0.989	5.943	0.736	0.736	0.000	0.000	0.000	0.000
48	B	208	LEU	0	0.010	0.014	7.945	0.222	0.222	0.000	0.000	0.000	0.000
49	B	209	LEU	0	0.058	0.028	5.797	0.102	0.102	0.000	0.000	0.000	0.000
50	B	210	PRO	0	0.061	0.037	7.571	-0.456	-0.456	0.000	0.000	0.000	0.000
51	B	211	GLY	0	0.017	0.010	10.767	0.057	0.057	0.000	0.000	0.000	0.000
52	B	212	THR	0	-0.001	-0.001	14.108	-0.071	-0.071	0.000	0.000	0.000	0.000
53	B	213	HIS	1	0.828	0.914	12.270	-0.992	-0.992	0.000	0.000	0.000	0.000
54	B	214	ARG	1	0.848	0.886	17.075	-0.432	-0.432	0.000	0.000	0.000	0.000
55	B	215	PHE	0	-0.013	-0.029	19.427	0.028	0.028	0.000	0.000	0.000	0.000
56	B	216	ARG	1	0.894	0.955	21.443	-0.199	-0.199	0.000	0.000	0.000	0.000
57	B	217	PHE	0	0.045	0.008	23.342	0.013	0.013	0.000	0.000	0.000	0.000
58	B	218	ILE	0	-0.032	-0.013	24.644	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	219	VAL	0	0.004	0.001	27.510	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	220	ASP	-1	-0.718	-0.863	30.027	0.042	0.042	0.000	0.000	0.000	0.000
61	B	221	ASN	0	-0.050	-0.037	30.808	0.000	0.000	0.000	0.000	0.000	0.000
62	B	222	GLU	-1	-0.797	-0.854	32.006	0.075	0.075	0.000	0.000	0.000	0.000
63	B	223	LEU	0	-0.063	-0.047	27.102	0.008	0.008	0.000	0.000	0.000	0.000
64	B	224	ARG	1	0.848	0.903	28.913	-0.086	-0.086	0.000	0.000	0.000	0.000
65	B	225	VAL	0	-0.048	-0.027	27.590	0.016	0.016	0.000	0.000	0.000	0.000
66	B	226	SER	0	-0.021	0.003	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	227	ASP	-1	-0.797	-0.898	28.764	0.129	0.129	0.000	0.000	0.000	0.000
68	B	228	PHE	0	-0.048	-0.013	29.481	0.000	0.000	0.000	0.000	0.000	0.000
69	B	229	LEU	0	-0.003	-0.009	23.506	0.013	0.013	0.000	0.000	0.000	0.000
70	B	230	PRO	0	0.001	0.012	23.976	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	231	THR	0	0.058	0.031	25.692	0.016	0.016	0.000	0.000	0.000	0.000
72	B	232	ALA	0	-0.070	-0.041	25.908	0.004	0.004	0.000	0.000	0.000	0.000
73	B	233	THR	0	0.045	0.035	27.922	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	234	ASP	-1	-0.826	-0.868	25.150	0.336	0.336	0.000	0.000	0.000	0.000
75	B	235	GLN	0	-0.027	-0.030	24.884	-0.017	-0.017	0.000	0.000	0.000	0.000
76	B	236	MET	0	-0.005	0.000	28.794	-0.016	-0.016	0.000	0.000	0.000	0.000
77	B	237	GLY	0	0.092	0.053	30.385	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	238	ASN	0	-0.087	-0.053	28.083	0.000	0.000	0.000	0.000	0.000	0.000
79	B	239	PHE	0	0.090	0.044	28.489	0.021	0.021	0.000	0.000	0.000	0.000
80	B	240	VAL	0	-0.028	-0.009	24.379	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	241	ASN	0	0.069	0.036	23.903	-0.017	-0.017	0.000	0.000	0.000	0.000
82	B	242	TYR	0	-0.079	-0.049	21.038	0.020	0.020	0.000	0.000	0.000	0.000
83	B	243	ILE	0	0.031	0.015	16.874	-0.027	-0.027	0.000	0.000	0.000	0.000
84	B	244	GLU	-1	-0.792	-0.844	17.755	0.541	0.541	0.000	0.000	0.000	0.000
85	B	245	VAL	0	-0.015	-0.002	11.858	-0.059	-0.059	0.000	0.000	0.000	0.000
86	B	246	ARG	1	0.880	0.913	14.290	-0.353	-0.353	0.000	0.000	0.000	0.000
87	B	247	GLN	0	0.051	0.028	11.746	0.060	0.060	0.000	0.000	0.000	0.000
88	B	306	THR	0	-0.045	-0.033	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	307	THR	0	-0.027	-0.013	46.720	0.004	0.004	0.000	0.000	0.000	0.000
90	B	308	ASP	-1	-0.896	-0.948	48.746	0.065	0.065	0.000	0.000	0.000	0.000
91	B	309	ILE	0	-0.012	-0.003	44.651	0.003	0.003	0.000	0.000	0.000	0.000
92	B	310	PRO	0	0.013	0.012	42.603	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	311	ALA	0	0.078	0.016	45.683	0.002	0.002	0.000	0.000	0.000	0.000
94	B	312	VAL	0	-0.026	-0.006	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	313	PHE	0	-0.040	-0.022	38.715	0.004	0.004	0.000	0.000	0.000	0.000
96	B	314	THR	0	-0.031	-0.023	44.331	0.000	0.000	0.000	0.000	0.000	0.000
97	B	315	ASP	-1	-0.774	-0.875	48.049	0.052	0.052	0.000	0.000	0.000	0.000
98	B	316	PRO	0	0.069	0.028	49.007	0.001	0.001	0.000	0.000	0.000	0.000
99	B	317	SER	0	-0.034	-0.029	49.536	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	318	VAL	0	-0.096	-0.059	46.278	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	319	MET	0	-0.008	0.012	43.902	0.001	0.001	0.000	0.000	0.000	0.000
102	B	320	GLU	-1	-0.888	-0.943	45.166	0.060	0.060	0.000	0.000	0.000	0.000
103	B	321	ARG	1	0.884	0.943	46.932	-0.050	-0.050	0.000	0.000	0.000	0.000
104	B	322	TYR	0	-0.015	-0.003	37.028	0.000	0.000	0.000	0.000	0.000	0.000
105	B	323	TYR	0	0.076	0.013	40.685	0.002	0.002	0.000	0.000	0.000	0.000
106	B	324	TYR	0	-0.015	0.027	42.843	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	325	THR	0	-0.089	-0.062	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	326	LEU	0	-0.024	0.008	36.107	0.000	0.000	0.000	0.000	0.000	0.000
109	B	327	ASP	-1	-0.944	-0.967	38.429	0.069	0.069	0.000	0.000	0.000	0.000
110	B	328	ARG	1	0.847	0.929	38.977	-0.045	-0.045	0.000	0.000	0.000	0.000
111	B	340	PRO	0	0.032	-0.004	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	341	PRO	0	-0.036	-0.005	25.950	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	342	GLN	0	0.032	0.013	22.495	0.012	0.012	0.000	0.000	0.000	0.000
114	B	343	LEU	0	0.001	0.001	22.717	0.008	0.008	0.000	0.000	0.000	0.000
115	B	344	PRO	0	-0.011	-0.003	19.484	0.025	0.025	0.000	0.000	0.000	0.000
116	B	345	PRO	0	-0.032	-0.027	15.227	0.006	0.006	0.000	0.000	0.000	0.000
117	B	346	GLN	0	0.015	0.025	16.006	-0.033	-0.033	0.000	0.000	0.000	0.000
118	B	375	HIS	0	0.062	0.039	14.983	-0.066	-0.066	0.000	0.000	0.000	0.000
119	B	376	VAL	0	-0.066	-0.056	17.373	-0.055	-0.055	0.000	0.000	0.000	0.000
120	B	377	VAL	0	-0.024	-0.021	17.660	-0.028	-0.028	0.000	0.000	0.000	0.000
121	B	378	LEU	0	-0.020	-0.014	20.662	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	379	ASN	0	0.008	0.000	23.985	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	380	HIS	0	0.026	0.033	24.394	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	381	LEU	0	0.017	0.024	28.690	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	382	VAL	0	-0.005	0.007	27.285	0.013	0.013	0.000	0.000	0.000	0.000
126	B	383	THR	0	0.041	0.016	30.028	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	384	SER	0	-0.038	-0.022	31.531	0.010	0.010	0.000	0.000	0.000	0.000
128	B	385	SER	0	-0.013	-0.014	33.877	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	386	ILE	0	0.057	0.019	36.579	0.001	0.001	0.000	0.000	0.000	0.000
130	B	387	LYS	1	0.892	0.969	36.633	-0.163	-0.163	0.000	0.000	0.000	0.000
131	B	388	HIS	0	0.080	0.033	41.430	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	389	ASN	0	-0.005	0.006	44.646	0.002	0.002	0.000	0.000	0.000	0.000
133	B	390	THR	0	0.006	0.004	42.993	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	391	LEU	0	0.025	0.000	38.463	0.004	0.004	0.000	0.000	0.000	0.000
135	B	392	CYS	0	-0.041	-0.015	36.188	0.002	0.002	0.000	0.000	0.000	0.000
136	B	393	VAL	0	0.012	0.011	34.867	0.008	0.008	0.000	0.000	0.000	0.000
137	B	394	ALA	0	0.044	0.017	31.684	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	395	SER	0	-0.004	-0.003	30.172	0.009	0.009	0.000	0.000	0.000	0.000
139	B	396	ILE	0	-0.038	-0.017	24.451	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	397	VAL	0	0.060	0.030	28.036	0.001	0.001	0.000	0.000	0.000	0.000
141	B	398	ARG	1	0.902	0.949	22.490	-0.333	-0.333	0.000	0.000	0.000	0.000
142	B	399	TYR	0	0.026	-0.001	28.258	-0.022	-0.022	0.000	0.000	0.000	0.000
143	B	400	LYS	1	0.962	0.986	29.813	-0.157	-0.157	0.000	0.000	0.000	0.000
144	B	401	GLN	0	0.031	0.005	25.136	0.006	0.006	0.000	0.000	0.000	0.000
145	B	402	LYS	1	0.856	0.926	24.899	-0.204	-0.204	0.000	0.000	0.000	0.000
146	B	403	TYR	0	-0.019	-0.035	21.634	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	404	VAL	0	0.011	0.014	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	405	THR	0	0.003	0.008	27.483	0.010	0.010	0.000	0.000	0.000	0.000
149	B	406	GLN	0	-0.003	0.004	29.766	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	407	ILE	0	0.008	-0.010	32.005	0.006	0.006	0.000	0.000	0.000	0.000
151	B	408	LEU	0	-0.018	-0.004	35.030	-0.008	-0.008	0.000	0.000	0.000	0.000
152	B	409	TYR	0	0.022	0.001	36.746	0.002	0.002	0.000	0.000	0.000	0.000
153	B	410	THR	0	0.005	-0.008	40.819	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	411	PRO	0	-0.025	0.001	43.533	0.003	0.003	0.000	0.000	0.000	0.000
155	B	412	ILE	0	-0.002	0.005	44.222	-0.003	-0.003	0.000	0.000	0.000	0.000

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