FMO DATABASE

FMODB ID: J2L29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1634597.913868
FMO2-HF: Nuclear repulsion	1567892.362555
FMO2-HF: Total energy	-66705.551313
FMO2-MP2: Total energy	-66901.348698

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.
-6.115	-2.963	0.276	-1.458	-1.97	-0.003

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 : -0.009 / q_NPA : -0.022

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	-0.010	-0.032	3.664	-1.712	-0.257	-0.013	-0.847	-0.595	0.002
4	A	126	ASN	0	0.010	0.019	6.466	0.423	0.423	0.000	0.000	0.000	0.000
5	A	127	LEU	0	-0.015	-0.008	6.979	0.382	0.382	0.000	0.000	0.000	0.000
6	A	128	ILE	0	-0.039	-0.024	9.250	0.039	0.039	0.000	0.000	0.000	0.000
7	A	129	VAL	0	-0.015	-0.005	12.163	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	130	ASN	0	-0.027	-0.021	14.442	0.035	0.035	0.000	0.000	0.000	0.000
9	A	131	TYR	0	-0.017	-0.024	17.548	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	132	LEU	0	0.031	0.023	18.762	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	133	PRO	0	-0.023	-0.007	21.942	0.017	0.017	0.000	0.000	0.000	0.000
12	A	134	GLN	0	0.013	-0.016	25.440	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	135	ASP	-1	-0.826	-0.908	27.377	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	136	MET	0	-0.041	0.015	22.233	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	137	THR	0	-0.004	-0.022	25.437	0.003	0.003	0.000	0.000	0.000	0.000
16	A	138	ASP	-1	-0.813	-0.930	22.320	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	139	ARG	1	0.973	0.976	22.447	0.140	0.140	0.000	0.000	0.000	0.000
18	A	140	GLU	-1	-0.807	-0.891	23.808	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	141	LEU	0	0.037	0.008	17.704	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	142	TYR	0	0.023	0.000	19.073	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	143	ALA	0	-0.010	-0.007	19.537	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	144	LEU	0	-0.017	-0.001	19.040	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	145	PHE	0	0.023	-0.004	12.902	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	146	ARG	1	0.884	0.953	16.096	0.369	0.369	0.000	0.000	0.000	0.000
25	A	147	ALA	0	-0.016	-0.005	18.447	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	148	ILE	0	-0.100	-0.034	12.420	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	149	GLY	0	0.065	0.021	14.771	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	150	PRO	0	-0.032	-0.007	15.062	0.070	0.070	0.000	0.000	0.000	0.000
29	A	151	ILE	0	-0.015	0.010	14.500	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	152	ASN	0	0.011	0.016	14.175	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	153	THR	0	0.001	-0.003	14.989	0.085	0.085	0.000	0.000	0.000	0.000
32	A	154	CYS	0	0.000	-0.014	15.329	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	155	ARG	1	0.954	1.005	17.470	0.099	0.099	0.000	0.000	0.000	0.000
34	A	156	ILE	0	0.001	0.013	18.643	0.012	0.012	0.000	0.000	0.000	0.000
35	A	157	MET	0	-0.078	-0.020	19.093	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	158	ARG	1	0.939	0.965	22.217	0.074	0.074	0.000	0.000	0.000	0.000
37	A	159	ASP	-1	-0.849	-0.901	25.961	0.007	0.007	0.000	0.000	0.000	0.000
38	A	160	TYR	0	-0.020	-0.006	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	161	LYS	1	0.947	0.973	30.170	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	162	THR	0	-0.021	-0.009	32.770	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	163	GLY	0	0.027	0.010	29.957	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	164	TYR	0	-0.004	-0.008	29.379	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	165	SER	0	-0.020	0.001	24.474	0.007	0.007	0.000	0.000	0.000	0.000
44	A	166	PHE	0	0.016	-0.021	23.113	0.007	0.007	0.000	0.000	0.000	0.000
45	A	167	GLY	0	-0.002	0.004	22.948	0.013	0.013	0.000	0.000	0.000	0.000
46	A	168	TYR	0	-0.044	-0.039	17.095	0.006	0.006	0.000	0.000	0.000	0.000
47	A	169	ALA	0	0.033	0.011	17.115	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	170	PHE	0	-0.004	0.010	12.689	0.030	0.030	0.000	0.000	0.000	0.000
49	A	171	VAL	0	-0.009	-0.016	12.554	0.005	0.005	0.000	0.000	0.000	0.000
50	A	172	ASP	-1	-0.817	-0.883	10.202	-1.024	-1.024	0.000	0.000	0.000	0.000
51	A	173	PHE	0	-0.023	-0.024	9.485	0.100	0.100	0.000	0.000	0.000	0.000
52	A	174	THR	0	0.014	-0.003	10.704	-0.119	-0.119	0.000	0.000	0.000	0.000
53	A	175	SER	0	-0.004	0.001	10.506	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	176	GLU	-1	-0.887	-0.959	3.702	-6.060	-5.402	0.012	-0.250	-0.421	-0.002
55	A	177	MET	0	-0.020	-0.015	6.487	-0.152	-0.152	0.000	0.000	0.000	0.000
56	A	178	ASP	-1	-0.846	-0.931	8.917	-0.963	-0.963	0.000	0.000	0.000	0.000
57	A	179	SER	0	-0.008	0.001	5.220	0.430	0.430	0.000	0.000	0.000	0.000
58	A	180	GLN	0	0.026	0.015	5.504	0.677	0.677	0.000	0.000	0.000	0.000
59	A	181	ARG	1	0.886	0.949	6.739	1.142	1.142	0.000	0.000	0.000	0.000
60	A	182	ALA	0	0.053	0.016	10.248	0.185	0.185	0.000	0.000	0.000	0.000
61	A	183	ILE	0	-0.025	0.006	6.264	0.185	0.185	0.000	0.000	0.000	0.000
62	A	184	LYS	1	0.931	0.965	10.260	0.774	0.774	0.000	0.000	0.000	0.000
63	A	185	VAL	0	-0.062	-0.027	12.110	0.089	0.089	0.000	0.000	0.000	0.000
64	A	186	LEU	0	0.037	0.002	14.164	0.060	0.060	0.000	0.000	0.000	0.000
65	A	187	ASN	0	-0.010	0.011	12.750	0.093	0.093	0.000	0.000	0.000	0.000
66	A	188	GLY	0	0.008	0.010	14.827	0.006	0.006	0.000	0.000	0.000	0.000
67	A	189	ILE	0	-0.024	-0.001	18.345	0.022	0.022	0.000	0.000	0.000	0.000
68	A	190	THR	0	-0.042	-0.034	20.464	0.020	0.020	0.000	0.000	0.000	0.000
69	A	191	VAL	0	0.001	-0.007	22.159	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	192	ARG	1	0.786	0.865	24.935	0.107	0.107	0.000	0.000	0.000	0.000
71	A	193	ASN	0	-0.003	-0.005	28.058	0.007	0.007	0.000	0.000	0.000	0.000
72	A	194	LYS	1	0.979	1.004	23.631	0.031	0.031	0.000	0.000	0.000	0.000
73	A	195	ARG	1	0.938	0.981	21.282	0.015	0.015	0.000	0.000	0.000	0.000
74	A	196	LEU	0	0.029	0.022	17.462	0.018	0.018	0.000	0.000	0.000	0.000
75	A	197	LYS	1	0.921	0.966	13.686	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	198	VAL	0	0.007	0.008	10.320	0.033	0.033	0.000	0.000	0.000	0.000
77	A	199	SER	0	0.002	-0.007	9.328	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	200	TYR	0	0.081	0.034	3.252	-0.359	0.680	0.277	-0.361	-0.954	-0.003
79	A	201	ALA	0	-0.065	-0.024	6.843	0.085	0.085	0.000	0.000	0.000	0.000
80	A	202	ARG	1	0.912	0.965	7.324	-0.381	-0.381	0.000	0.000	0.000	0.000
81	A	203	PRO	0	0.037	0.013	7.174	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	204	GLY	0	-0.004	0.003	9.588	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	205	GLY	0	0.033	0.006	13.263	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	206	GLU	-1	-0.865	-0.942	16.472	0.179	0.179	0.000	0.000	0.000	0.000
85	A	207	SER	0	-0.008	-0.004	14.810	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	208	ILE	0	-0.015	0.007	12.635	0.021	0.021	0.000	0.000	0.000	0.000
87	A	209	LYS	1	0.944	0.980	16.596	-0.177	-0.177	0.000	0.000	0.000	0.000
88	A	210	ASP	-1	-0.883	-0.939	20.258	0.195	0.195	0.000	0.000	0.000	0.000
89	A	211	THR	0	-0.002	0.004	17.808	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	212	ASN	0	-0.085	-0.049	20.893	0.017	0.017	0.000	0.000	0.000	0.000
91	A	213	LEU	0	0.061	0.039	22.963	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	214	TYR	0	0.002	-0.008	25.621	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.006	0.019	26.840	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	216	THR	0	-0.032	-0.040	29.732	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	217	ASN	0	0.015	0.002	33.320	0.004	0.004	0.000	0.000	0.000	0.000
96	A	218	LEU	0	0.033	0.045	29.336	0.001	0.001	0.000	0.000	0.000	0.000
97	A	219	PRO	0	0.033	0.019	33.123	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	220	ARG	1	0.968	0.960	34.649	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	221	THR	0	-0.025	-0.020	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	222	ILE	0	-0.020	0.018	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	223	THR	0	-0.038	-0.034	28.838	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	224	ASP	-1	-0.855	-0.951	23.083	0.104	0.104	0.000	0.000	0.000	0.000
103	A	225	ASP	-1	-0.846	-0.921	23.676	0.128	0.128	0.000	0.000	0.000	0.000
104	A	226	GLN	0	-0.029	-0.021	25.001	0.017	0.017	0.000	0.000	0.000	0.000
105	A	227	LEU	0	-0.005	-0.007	23.931	0.006	0.006	0.000	0.000	0.000	0.000
106	A	228	ASP	-1	-0.871	-0.928	19.807	0.233	0.233	0.000	0.000	0.000	0.000
107	A	229	THR	0	-0.059	-0.024	22.130	0.020	0.020	0.000	0.000	0.000	0.000
108	A	230	ILE	0	-0.021	-0.017	24.795	0.012	0.012	0.000	0.000	0.000	0.000
109	A	231	PHE	0	0.010	-0.021	22.168	0.000	0.000	0.000	0.000	0.000	0.000
110	A	232	GLY	0	0.039	0.038	19.576	0.026	0.026	0.000	0.000	0.000	0.000
111	A	233	LYS	1	0.895	0.952	19.089	-0.177	-0.177	0.000	0.000	0.000	0.000
112	A	234	TYR	0	-0.002	0.006	20.807	0.011	0.011	0.000	0.000	0.000	0.000
113	A	235	GLY	0	0.052	0.015	17.398	0.014	0.014	0.000	0.000	0.000	0.000
114	A	236	SER	0	-0.067	-0.025	12.945	0.022	0.022	0.000	0.000	0.000	0.000
115	A	237	ILE	0	-0.008	-0.013	14.967	0.006	0.006	0.000	0.000	0.000	0.000
116	A	238	VAL	0	-0.052	-0.021	13.353	0.024	0.024	0.000	0.000	0.000	0.000
117	A	239	GLN	0	-0.093	-0.070	15.151	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	240	LYS	1	0.938	0.985	18.202	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	241	ASN	0	-0.020	-0.008	21.598	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	242	ILE	0	0.061	0.038	24.752	0.003	0.003	0.000	0.000	0.000	0.000
121	A	243	LEU	0	-0.009	0.002	28.082	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	244	ARG	1	0.948	0.969	28.871	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	245	ASP	-1	-0.816	-0.904	33.406	0.024	0.024	0.000	0.000	0.000	0.000
124	A	246	LYS	1	0.867	0.930	34.044	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	247	LEU	0	0.012	0.025	35.865	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	248	THR	0	0.030	0.015	38.771	0.000	0.000	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.022	-0.014	35.351	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	250	ARG	1	0.914	0.940	34.466	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	251	PRO	0	0.014	0.005	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	252	ARG	1	0.955	0.975	34.147	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	253	GLY	0	-0.013	0.010	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	254	VAL	0	-0.016	-0.023	31.444	0.002	0.002	0.000	0.000	0.000	0.000
133	A	255	ALA	0	-0.038	-0.015	27.091	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	256	PHE	0	0.012	0.013	24.429	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	257	VAL	0	0.024	0.008	21.046	0.000	0.000	0.000	0.000	0.000	0.000
136	A	258	ARG	1	0.925	0.987	17.647	-0.230	-0.230	0.000	0.000	0.000	0.000
137	A	259	TYR	0	0.037	0.012	17.354	0.008	0.008	0.000	0.000	0.000	0.000
138	A	260	ASN	0	-0.040	-0.023	10.602	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	261	LYS	1	0.967	0.965	13.323	-0.682	-0.682	0.000	0.000	0.000	0.000
140	A	262	ARG	1	0.920	0.947	16.418	-0.270	-0.270	0.000	0.000	0.000	0.000
141	A	263	GLU	-1	-0.896	-0.964	19.949	0.309	0.309	0.000	0.000	0.000	0.000
142	A	264	GLU	-1	-0.759	-0.848	15.751	0.588	0.588	0.000	0.000	0.000	0.000
143	A	265	ALA	0	-0.012	0.000	20.126	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	266	GLN	0	0.010	-0.001	22.382	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	267	GLU	-1	-0.911	-0.959	23.071	0.285	0.285	0.000	0.000	0.000	0.000
146	A	268	ALA	0	0.023	0.002	23.481	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	269	ILE	0	-0.068	-0.028	25.443	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	270	SER	0	-0.070	-0.035	28.213	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	271	ALA	0	-0.011	0.004	27.600	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	272	LEU	0	0.013	0.007	26.531	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	273	ASN	0	-0.036	-0.025	30.625	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	274	ASN	0	-0.045	-0.026	32.916	0.002	0.002	0.000	0.000	0.000	0.000
153	A	275	VAL	0	0.008	0.032	32.733	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	276	ILE	0	-0.041	-0.018	35.812	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	277	PRO	0	-0.028	-0.016	32.857	0.004	0.004	0.000	0.000	0.000	0.000
156	A	278	GLU	-1	-0.881	-0.936	30.225	0.138	0.138	0.000	0.000	0.000	0.000
157	A	279	GLY	0	-0.016	-0.018	33.977	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	280	GLY	0	-0.057	-0.016	35.803	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	281	SER	0	0.006	-0.006	37.731	0.001	0.001	0.000	0.000	0.000	0.000
160	A	282	GLN	0	-0.031	-0.033	38.608	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	283	PRO	0	0.042	0.037	37.643	0.005	0.005	0.000	0.000	0.000	0.000
162	A	284	LEU	0	0.012	-0.004	30.907	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	285	SER	0	-0.014	0.004	33.635	0.001	0.001	0.000	0.000	0.000	0.000
164	A	286	VAL	0	-0.005	-0.011	27.646	0.000	0.000	0.000	0.000	0.000	0.000
165	A	287	ARG	1	0.959	0.999	30.327	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	288	LEU	0	0.065	0.016	25.473	0.009	0.009	0.000	0.000	0.000	0.000
167	A	289	ALA	0	-0.112	-0.065	26.437	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	290	GLU	-1	-0.942	-0.963	28.198	0.074	0.074	0.000	0.000	0.000	0.000
169	A	291	GLU	-1	-1.008	-0.997	26.273	0.057	0.057	0.000	0.000	0.000	0.000

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