FMO DATABASE

FMODB ID: 3797L

Calculation Name: 4QQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QQB

Chain ID: A

ChEMBL ID:

UniProt ID: P19339

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1635722.482152
FMO2-HF: Nuclear repulsion	1569015.929469
FMO2-HF: Total energy	-66706.552683
FMO2-MP2: Total energy	-66902.323363

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:123:SER)

Summations of interaction energy for fragment #1(A:123: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.
-7.652	-3.73	0.406	-1.905	-2.422	-0.005

Interaction energy analysis for fragmet #1(A:123:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.019

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	125	THR	0	0.019	-0.010	3.719	-1.855	-0.395	-0.012	-0.858	-0.590	0.002
4	A	126	ASN	0	-0.015	-0.002	6.519	0.442	0.442	0.000	0.000	0.000	0.000
5	A	127	LEU	0	-0.007	0.003	6.773	0.406	0.406	0.000	0.000	0.000	0.000
6	A	128	ILE	0	-0.029	-0.018	9.310	0.042	0.042	0.000	0.000	0.000	0.000
7	A	129	VAL	0	-0.006	-0.003	12.222	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	130	ASN	0	-0.038	-0.033	14.110	0.054	0.054	0.000	0.000	0.000	0.000
9	A	131	TYR	0	0.000	-0.014	17.594	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	132	LEU	0	0.051	0.038	18.700	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	133	PRO	0	-0.011	0.002	21.988	0.022	0.022	0.000	0.000	0.000	0.000
12	A	134	GLN	0	0.021	-0.020	25.489	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	135	ASP	-1	-0.821	-0.890	27.430	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	136	MET	0	-0.010	0.023	22.103	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	137	THR	0	-0.002	-0.016	25.465	0.004	0.004	0.000	0.000	0.000	0.000
16	A	138	ASP	-1	-0.779	-0.912	22.389	-0.144	-0.144	0.000	0.000	0.000	0.000
17	A	139	ARG	1	0.979	0.984	22.497	0.148	0.148	0.000	0.000	0.000	0.000
18	A	140	GLU	-1	-0.791	-0.863	23.852	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	141	LEU	0	0.025	0.008	17.102	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	142	TYR	0	0.031	0.002	19.105	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	143	ALA	0	-0.013	-0.010	19.574	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	144	LEU	0	-0.010	0.002	18.836	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	145	PHE	0	0.030	0.000	13.034	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	146	ARG	1	0.891	0.959	16.121	0.395	0.395	0.000	0.000	0.000	0.000
25	A	147	ALA	0	-0.012	-0.005	18.474	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	148	ILE	0	-0.066	-0.021	12.518	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	149	GLY	0	0.048	0.022	14.790	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	150	PRO	0	-0.001	0.003	15.058	0.074	0.074	0.000	0.000	0.000	0.000
29	A	151	ILE	0	-0.025	-0.004	14.530	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	152	ASN	0	-0.027	-0.006	13.154	0.116	0.116	0.000	0.000	0.000	0.000
31	A	153	THR	0	-0.014	-0.013	15.013	0.102	0.102	0.000	0.000	0.000	0.000
32	A	154	CYS	0	0.009	-0.003	15.388	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	155	ARG	1	0.937	0.985	17.535	0.080	0.080	0.000	0.000	0.000	0.000
34	A	156	ILE	0	-0.024	-0.002	18.708	0.016	0.016	0.000	0.000	0.000	0.000
35	A	157	MET	0	-0.074	-0.022	19.021	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	158	ARG	1	0.908	0.955	22.284	0.062	0.062	0.000	0.000	0.000	0.000
37	A	159	ASP	-1	-0.791	-0.861	26.028	0.027	0.027	0.000	0.000	0.000	0.000
38	A	160	TYR	0	-0.039	-0.007	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	161	LYS	1	0.906	0.947	30.246	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	162	THR	0	-0.024	-0.035	33.003	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	163	GLY	0	0.032	0.020	30.023	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	164	TYR	0	0.003	-0.003	29.443	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	165	SER	0	-0.008	0.005	24.642	0.009	0.009	0.000	0.000	0.000	0.000
44	A	166	PHE	0	0.014	-0.017	23.268	0.008	0.008	0.000	0.000	0.000	0.000
45	A	167	GLY	0	0.001	0.008	23.004	0.016	0.016	0.000	0.000	0.000	0.000
46	A	168	TYR	0	-0.035	-0.032	17.492	0.008	0.008	0.000	0.000	0.000	0.000
47	A	169	ALA	0	0.028	0.012	17.171	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	170	PHE	0	-0.012	0.006	12.567	0.034	0.034	0.000	0.000	0.000	0.000
49	A	171	VAL	0	-0.003	-0.015	12.619	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	172	ASP	-1	-0.809	-0.876	10.356	-1.042	-1.042	0.000	0.000	0.000	0.000
51	A	173	PHE	0	-0.003	-0.015	9.496	0.090	0.090	0.000	0.000	0.000	0.000
52	A	174	THR	0	-0.018	-0.015	10.747	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	175	SER	0	-0.002	-0.015	10.491	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	176	GLU	-1	-0.887	-0.960	3.367	-7.776	-6.571	0.048	-0.581	-0.671	-0.004
55	A	177	MET	0	-0.006	-0.006	6.475	-0.183	-0.183	0.000	0.000	0.000	0.000
56	A	178	ASP	-1	-0.835	-0.906	8.901	-1.078	-1.078	0.000	0.000	0.000	0.000
57	A	179	SER	0	-0.010	0.004	5.200	0.452	0.452	0.000	0.000	0.000	0.000
58	A	180	GLN	0	0.030	0.019	5.399	0.988	0.988	0.000	0.000	0.000	0.000
59	A	181	ARG	1	0.837	0.911	6.727	1.335	1.335	0.000	0.000	0.000	0.000
60	A	182	ALA	0	0.045	0.016	10.296	0.207	0.207	0.000	0.000	0.000	0.000
61	A	183	ILE	0	-0.032	0.002	6.209	0.208	0.208	0.000	0.000	0.000	0.000
62	A	184	LYS	1	0.938	0.967	10.251	0.858	0.858	0.000	0.000	0.000	0.000
63	A	185	VAL	0	-0.052	-0.023	12.093	0.098	0.098	0.000	0.000	0.000	0.000
64	A	186	LEU	0	0.035	0.004	14.168	0.067	0.067	0.000	0.000	0.000	0.000
65	A	187	ASN	0	-0.026	-0.003	12.725	0.112	0.112	0.000	0.000	0.000	0.000
66	A	188	GLY	0	0.017	0.017	14.838	0.005	0.005	0.000	0.000	0.000	0.000
67	A	189	ILE	0	-0.028	-0.002	18.355	0.023	0.023	0.000	0.000	0.000	0.000
68	A	190	THR	0	-0.039	-0.033	20.476	0.024	0.024	0.000	0.000	0.000	0.000
69	A	191	VAL	0	0.001	-0.009	22.241	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	192	ARG	1	0.741	0.815	24.962	0.106	0.106	0.000	0.000	0.000	0.000
71	A	193	ASN	0	-0.026	-0.019	28.091	0.011	0.011	0.000	0.000	0.000	0.000
72	A	194	LYS	1	0.935	0.977	23.659	0.020	0.020	0.000	0.000	0.000	0.000
73	A	195	ARG	1	0.938	0.984	21.240	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	196	LEU	0	0.026	0.018	17.612	0.022	0.022	0.000	0.000	0.000	0.000
75	A	197	LYS	1	0.941	0.975	13.610	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	198	VAL	0	0.007	0.013	10.426	0.040	0.040	0.000	0.000	0.000	0.000
77	A	199	SER	0	0.005	0.001	9.356	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	200	TYR	0	0.068	0.025	3.083	-0.503	0.754	0.370	-0.466	-1.161	-0.003
79	A	201	ALA	0	-0.065	-0.024	6.894	0.120	0.120	0.000	0.000	0.000	0.000
80	A	202	ARG	1	0.878	0.941	7.552	-0.559	-0.559	0.000	0.000	0.000	0.000
81	A	203	PRO	0	0.033	0.009	7.210	-0.280	-0.280	0.000	0.000	0.000	0.000
82	A	204	GLY	0	0.004	0.009	9.720	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	205	GLY	0	0.030	0.002	13.407	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	206	GLU	-1	-0.761	-0.881	16.582	0.239	0.239	0.000	0.000	0.000	0.000
85	A	207	SER	0	0.007	0.010	14.945	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	208	ILE	0	-0.036	-0.005	12.888	0.027	0.027	0.000	0.000	0.000	0.000
87	A	209	LYS	1	0.837	0.922	16.833	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	210	ASP	-1	-0.814	-0.897	20.493	0.268	0.268	0.000	0.000	0.000	0.000
89	A	211	THR	0	0.018	0.005	17.718	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	212	ASN	0	-0.087	-0.039	20.638	0.024	0.024	0.000	0.000	0.000	0.000
91	A	213	LEU	0	0.062	0.037	22.597	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	214	TYR	0	-0.015	-0.017	25.299	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.014	0.025	26.578	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	216	THR	0	-0.025	-0.050	29.453	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	217	ASN	0	0.002	0.012	33.045	0.006	0.006	0.000	0.000	0.000	0.000
96	A	218	LEU	0	0.033	0.049	29.183	0.001	0.001	0.000	0.000	0.000	0.000
97	A	219	PRO	0	0.034	0.018	32.936	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	220	ARG	1	0.961	0.959	34.458	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	221	THR	0	-0.011	-0.013	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	222	ILE	0	-0.032	0.012	28.987	0.000	0.000	0.000	0.000	0.000	0.000
101	A	223	THR	0	-0.004	-0.012	28.848	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	224	ASP	-1	-0.841	-0.948	23.626	0.150	0.150	0.000	0.000	0.000	0.000
103	A	225	ASP	-1	-0.834	-0.920	23.923	0.167	0.167	0.000	0.000	0.000	0.000
104	A	226	GLN	0	-0.042	-0.034	24.938	0.019	0.019	0.000	0.000	0.000	0.000
105	A	227	LEU	0	-0.006	-0.001	23.898	0.008	0.008	0.000	0.000	0.000	0.000
106	A	228	ASP	-1	-0.803	-0.883	20.131	0.306	0.306	0.000	0.000	0.000	0.000
107	A	229	THR	0	-0.023	-0.004	22.080	0.024	0.024	0.000	0.000	0.000	0.000
108	A	230	ILE	0	-0.045	-0.026	24.762	0.014	0.014	0.000	0.000	0.000	0.000
109	A	231	PHE	0	0.020	-0.012	22.098	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	232	GLY	0	0.039	0.037	19.502	0.034	0.034	0.000	0.000	0.000	0.000
111	A	233	LYS	1	0.829	0.930	19.056	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	234	TYR	0	0.004	0.004	20.803	0.013	0.013	0.000	0.000	0.000	0.000
113	A	235	GLY	0	0.036	0.016	17.319	0.017	0.017	0.000	0.000	0.000	0.000
114	A	236	SER	0	-0.072	-0.021	12.779	0.037	0.037	0.000	0.000	0.000	0.000
115	A	237	ILE	0	-0.007	-0.017	14.843	0.007	0.007	0.000	0.000	0.000	0.000
116	A	238	VAL	0	-0.052	-0.021	12.989	0.036	0.036	0.000	0.000	0.000	0.000
117	A	239	GLN	0	-0.089	-0.064	14.835	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	240	LYS	1	0.842	0.919	18.023	-0.232	-0.232	0.000	0.000	0.000	0.000
119	A	241	ASN	0	-0.030	-0.015	21.420	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	242	ILE	0	0.045	0.035	24.733	0.003	0.003	0.000	0.000	0.000	0.000
121	A	243	LEU	0	0.001	0.005	28.057	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	244	ARG	1	0.958	0.973	28.313	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	245	ASP	-1	-0.792	-0.884	33.393	0.041	0.041	0.000	0.000	0.000	0.000
124	A	246	LYS	1	0.850	0.919	34.131	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	247	LEU	0	0.016	0.022	35.885	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	248	THR	0	0.025	0.013	38.698	0.000	0.000	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.026	-0.019	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	250	ARG	1	0.902	0.940	34.459	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	251	PRO	0	0.022	0.007	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	252	ARG	1	0.956	0.975	34.151	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	253	GLY	0	-0.012	0.006	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	254	VAL	0	-0.016	-0.026	31.194	0.002	0.002	0.000	0.000	0.000	0.000
133	A	255	ALA	0	-0.028	-0.013	26.859	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	256	PHE	0	-0.001	0.005	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	257	VAL	0	0.035	0.015	20.950	0.001	0.001	0.000	0.000	0.000	0.000
136	A	258	ARG	1	0.903	0.966	17.713	-0.301	-0.301	0.000	0.000	0.000	0.000
137	A	259	TYR	0	0.043	0.019	17.102	0.012	0.012	0.000	0.000	0.000	0.000
138	A	260	ASN	0	-0.007	-0.004	10.608	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	261	LYS	1	0.966	0.967	13.373	-0.834	-0.834	0.000	0.000	0.000	0.000
140	A	262	ARG	1	0.839	0.907	16.295	-0.353	-0.353	0.000	0.000	0.000	0.000
141	A	263	GLU	-1	-0.890	-0.964	19.909	0.418	0.418	0.000	0.000	0.000	0.000
142	A	264	GLU	-1	-0.744	-0.857	15.325	0.772	0.772	0.000	0.000	0.000	0.000
143	A	265	ALA	0	-0.008	0.001	19.956	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	266	GLN	0	-0.019	-0.012	22.146	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	267	GLU	-1	-0.887	-0.953	23.152	0.357	0.357	0.000	0.000	0.000	0.000
146	A	268	ALA	0	0.039	0.010	23.288	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	269	ILE	0	-0.068	-0.031	25.284	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	270	SER	0	-0.079	-0.035	28.006	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	271	ALA	0	-0.003	0.008	27.466	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	272	LEU	0	0.000	0.003	26.422	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	273	ASN	0	-0.024	-0.017	30.477	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	274	ASN	0	-0.052	-0.033	32.721	0.001	0.001	0.000	0.000	0.000	0.000
153	A	275	VAL	0	0.018	0.038	32.633	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	276	ILE	0	-0.031	-0.014	35.657	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	277	PRO	0	-0.020	-0.015	32.702	0.005	0.005	0.000	0.000	0.000	0.000
156	A	278	GLU	-1	-0.852	-0.926	29.713	0.186	0.186	0.000	0.000	0.000	0.000
157	A	279	GLY	0	-0.005	-0.013	33.927	0.000	0.000	0.000	0.000	0.000	0.000
158	A	280	GLY	0	-0.053	-0.013	35.701	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	281	SER	0	0.014	-0.002	37.617	0.001	0.001	0.000	0.000	0.000	0.000
160	A	282	GLN	0	-0.038	-0.033	38.387	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	283	PRO	0	0.028	0.025	37.478	0.006	0.006	0.000	0.000	0.000	0.000
162	A	284	LEU	0	0.015	0.004	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	285	SER	0	-0.028	0.001	33.396	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	286	VAL	0	-0.006	-0.014	27.424	0.001	0.001	0.000	0.000	0.000	0.000
165	A	287	ARG	1	0.956	0.988	30.066	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	288	LEU	0	0.063	0.016	24.995	0.013	0.013	0.000	0.000	0.000	0.000
167	A	289	ALA	0	-0.091	-0.059	26.143	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	290	GLU	-1	-0.923	-0.944	28.023	0.106	0.106	0.000	0.000	0.000	0.000
169	A	291	GLU	-1	-1.040	-1.018	27.298	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:123:SER)