FMO DATABASE

FMODB ID: M37NZ

Calculation Name: 4QTK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

Chain ID: B

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2023-06-20

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1442883.571072
FMO2-HF: Nuclear repulsion	1384643.983936
FMO2-HF: Total energy	-58239.587136
FMO2-MP2: Total energy	-58412.790964

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:6:ILE)

Summations of interaction energy for fragment #1(B:6:ILE)

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.
-13.655	-6.401	3.339	-3.887	-6.705	-0.011

Interaction energy analysis for fragmet #1(B:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.000

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	8	PRO	0	-0.045	-0.010	3.839	-1.628	0.966	-0.017	-1.429	-1.148	0.002
4	B	9	THR	0	-0.023	-0.014	6.181	0.121	0.121	0.000	0.000	0.000	0.000
5	B	10	TYR	0	-0.034	-0.054	8.424	0.096	0.096	0.000	0.000	0.000	0.000
6	B	11	ASN	0	-0.034	-0.021	11.209	0.008	0.008	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.053	0.029	13.587	0.057	0.057	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.046	-0.045	16.444	0.007	0.007	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.020	0.011	16.623	0.009	0.009	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.010	0.031	19.278	0.025	0.025	0.000	0.000	0.000	0.000
11	B	16	ASN	0	0.022	0.002	22.989	0.016	0.016	0.000	0.000	0.000	0.000
12	B	17	THR	0	0.080	0.010	22.164	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	18	ARG	1	0.911	0.970	22.253	0.135	0.135	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.718	-0.864	20.191	-0.223	-0.223	0.000	0.000	0.000	0.000
15	B	20	ALA	0	0.021	0.007	17.846	-0.031	-0.031	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.003	-0.008	17.781	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	22	ALA	0	0.020	0.030	19.467	0.000	0.000	0.000	0.000	0.000	0.000
18	B	23	VAL	0	0.038	0.017	13.228	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	24	ILE	0	-0.040	-0.024	14.754	-0.017	-0.017	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.012	0.000	16.274	0.029	0.029	0.000	0.000	0.000	0.000
21	B	26	GLN	0	0.053	0.023	15.256	0.045	0.045	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.034	-0.005	11.067	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	28	LEU	0	-0.059	-0.024	13.551	0.043	0.043	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.871	-0.922	16.477	-0.128	-0.128	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.811	0.881	13.594	0.011	0.011	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.054	-0.021	13.842	-0.058	-0.058	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.049	-0.034	11.214	-0.086	-0.086	0.000	0.000	0.000	0.000
28	B	33	GLU	-1	-0.857	-0.929	5.924	-0.750	-0.750	0.000	0.000	0.000	0.000
29	B	34	PRO	0	-0.024	0.023	7.147	-0.215	-0.215	0.000	0.000	0.000	0.000
30	B	35	VAL	0	-0.026	-0.017	3.388	-0.427	-0.013	0.024	-0.112	-0.326	0.000
31	B	36	SER	0	0.015	-0.009	4.350	0.637	0.750	-0.001	-0.007	-0.105	0.000
32	B	37	ARG	1	0.812	0.868	2.265	-9.877	-8.561	2.392	-0.927	-2.781	0.003
33	B	38	ARG	1	0.899	0.944	4.935	-0.943	-0.883	-0.001	-0.001	-0.058	0.000
34	B	39	PRO	0	0.006	0.014	4.614	0.778	0.901	-0.001	-0.006	-0.115	0.000
35	B	40	HIS	0	0.034	-0.011	5.843	-0.608	-0.608	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.807	-0.914	7.680	0.233	0.233	0.000	0.000	0.000	0.000
37	B	42	ARG	1	0.927	0.966	7.835	-0.736	-0.736	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.712	-0.820	2.623	0.457	2.774	0.925	-1.322	-1.920	-0.016
39	B	44	ARG	1	0.805	0.888	6.714	-0.853	-0.853	0.000	0.000	0.000	0.000
40	B	45	GLY	0	0.028	0.027	9.213	-0.054	-0.054	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.015	-0.002	7.022	0.001	0.001	0.000	0.000	0.000	0.000
42	B	47	LEU	0	-0.034	0.004	3.333	-0.313	0.004	0.018	-0.083	-0.252	0.000
43	B	48	ILE	0	-0.063	-0.024	7.958	0.100	0.100	0.000	0.000	0.000	0.000
44	B	49	VAL	0	0.032	0.020	10.705	0.116	0.116	0.000	0.000	0.000	0.000
45	B	50	SER	0	-0.044	-0.064	13.016	-0.043	-0.043	0.000	0.000	0.000	0.000
46	B	51	GLY	0	0.005	0.001	14.849	-0.039	-0.039	0.000	0.000	0.000	0.000
47	B	52	SER	0	-0.043	-0.014	9.248	-0.082	-0.082	0.000	0.000	0.000	0.000
48	B	53	VAL	0	-0.020	-0.022	10.703	0.177	0.177	0.000	0.000	0.000	0.000
49	B	54	PHE	0	0.007	-0.011	4.924	-0.128	-0.128	0.000	0.000	0.000	0.000
50	B	55	VAL	0	0.046	0.029	8.288	0.205	0.205	0.000	0.000	0.000	0.000
51	B	56	PHE	0	0.011	0.013	8.149	0.030	0.030	0.000	0.000	0.000	0.000
52	B	57	ILE	0	0.071	0.033	9.951	-0.071	-0.071	0.000	0.000	0.000	0.000
53	B	58	GLU	-1	-0.841	-0.884	12.377	0.456	0.456	0.000	0.000	0.000	0.000
54	B	59	GLN	0	0.004	-0.004	14.653	0.102	0.102	0.000	0.000	0.000	0.000
55	B	60	SER	0	0.015	0.019	12.176	0.033	0.033	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.010	-0.021	8.813	0.131	0.131	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.024	0.022	10.370	0.187	0.187	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.102	-0.039	7.478	-0.024	-0.024	0.000	0.000	0.000	0.000
59	B	64	LYS	1	0.900	0.935	12.119	-0.543	-0.543	0.000	0.000	0.000	0.000
60	B	65	ARG	1	0.967	0.973	14.509	-0.341	-0.341	0.000	0.000	0.000	0.000
61	B	66	TRP	0	0.050	0.034	5.120	0.251	0.251	0.000	0.000	0.000	0.000
62	B	67	THR	0	-0.021	-0.011	10.793	-0.043	-0.043	0.000	0.000	0.000	0.000
63	B	68	ASP	-1	-0.726	-0.822	10.201	0.092	0.092	0.000	0.000	0.000	0.000
64	B	69	GLY	0	0.011	-0.016	12.032	0.045	0.045	0.000	0.000	0.000	0.000
65	B	70	ILE	0	-0.021	0.024	14.534	0.005	0.005	0.000	0.000	0.000	0.000
66	B	71	SER	0	0.001	0.016	17.040	0.035	0.035	0.000	0.000	0.000	0.000
67	B	72	TRP	0	-0.022	-0.055	15.588	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	73	SER	0	0.026	0.020	21.210	0.009	0.009	0.000	0.000	0.000	0.000
69	B	74	PRO	0	-0.018	-0.021	23.395	0.007	0.007	0.000	0.000	0.000	0.000
70	B	75	SER	0	0.023	0.030	22.884	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	76	ARG	1	0.886	0.941	24.391	0.002	0.002	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.043	0.022	24.956	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	78	GLN	0	0.035	0.020	24.779	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.038	0.024	25.251	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.925	0.945	24.127	0.033	0.033	0.000	0.000	0.000	0.000
76	B	81	PHE	0	0.019	0.024	18.724	0.012	0.012	0.000	0.000	0.000	0.000
77	B	82	LEU	0	-0.026	-0.006	20.698	0.010	0.010	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.027	-0.021	20.374	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	84	TYR	0	-0.016	-0.024	18.910	0.033	0.033	0.000	0.000	0.000	0.000
80	B	85	GLY	0	0.046	0.023	21.058	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	86	GLU	-1	-0.836	-0.918	19.351	-0.111	-0.111	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.038	-0.005	21.623	0.002	0.002	0.000	0.000	0.000	0.000
83	B	202	ASN	0	-0.011	-0.020	25.455	0.006	0.006	0.000	0.000	0.000	0.000
84	B	203	GLY	0	0.023	0.022	22.338	-0.016	-0.016	0.000	0.000	0.000	0.000
85	B	204	LEU	0	-0.046	-0.025	14.967	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	205	VAL	0	-0.034	-0.020	18.971	0.036	0.036	0.000	0.000	0.000	0.000
87	B	206	LYS	1	0.835	0.933	13.877	-0.102	-0.102	0.000	0.000	0.000	0.000
88	B	207	LYS	1	0.822	0.908	16.390	0.184	0.184	0.000	0.000	0.000	0.000
89	B	208	THR	0	-0.011	-0.001	15.629	-0.028	-0.028	0.000	0.000	0.000	0.000
90	B	209	ILE	0	0.001	0.002	16.693	0.007	0.007	0.000	0.000	0.000	0.000
91	B	210	THR	0	0.003	-0.006	16.691	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	211	LEU	0	-0.025	0.006	18.236	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	212	THR	0	0.022	-0.005	19.117	0.011	0.011	0.000	0.000	0.000	0.000
94	B	213	THR	0	0.026	0.026	20.273	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	214	THR	0	-0.013	-0.024	22.384	0.019	0.019	0.000	0.000	0.000	0.000
96	B	215	THR	0	-0.003	-0.010	25.163	0.011	0.011	0.000	0.000	0.000	0.000
97	B	216	LYS	1	0.877	0.920	24.298	-0.025	-0.025	0.000	0.000	0.000	0.000
98	B	217	GLU	-1	-0.826	-0.933	24.144	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	218	LEU	0	-0.016	0.005	21.628	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	219	HIS	0	-0.023	-0.004	19.087	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	220	MET	0	-0.001	0.000	13.033	0.010	0.010	0.000	0.000	0.000	0.000
102	B	221	GLU	-1	-0.894	-0.910	16.587	0.047	0.047	0.000	0.000	0.000	0.000
103	B	222	GLY	0	0.053	0.005	20.121	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	223	LYN	0	0.012	0.013	22.259	-0.017	-0.017	0.000	0.000	0.000	0.000
105	B	224	ALA	0	-0.032	-0.021	24.388	0.015	0.015	0.000	0.000	0.000	0.000
106	B	225	GLU	-1	-0.811	-0.865	21.628	0.183	0.183	0.000	0.000	0.000	0.000
107	B	226	LYS	1	0.858	0.898	22.526	-0.165	-0.165	0.000	0.000	0.000	0.000
108	B	227	GLN	0	-0.028	-0.001	17.224	0.047	0.047	0.000	0.000	0.000	0.000
109	B	228	THR	0	-0.030	-0.015	17.563	-0.041	-0.041	0.000	0.000	0.000	0.000
110	B	229	ILE	0	0.000	0.000	13.823	0.057	0.057	0.000	0.000	0.000	0.000
111	B	230	HIS	0	-0.035	-0.023	12.743	-0.050	-0.050	0.000	0.000	0.000	0.000
112	B	231	LEU	0	0.020	0.008	12.424	-0.025	-0.025	0.000	0.000	0.000	0.000
113	B	232	ILE	0	-0.053	-0.045	10.596	0.055	0.055	0.000	0.000	0.000	0.000
114	B	233	SER	0	0.010	0.013	11.401	-0.116	-0.116	0.000	0.000	0.000	0.000
115	B	234	TYR	0	0.007	-0.031	10.326	0.095	0.095	0.000	0.000	0.000	0.000
116	B	235	TYR	0	0.013	0.012	14.984	-0.047	-0.047	0.000	0.000	0.000	0.000
117	B	236	SER	0	0.043	0.019	18.009	0.044	0.044	0.000	0.000	0.000	0.000
118	B	237	LYS	1	0.859	0.905	21.178	0.129	0.129	0.000	0.000	0.000	0.000
119	B	238	GLN	0	0.081	0.038	23.904	0.005	0.005	0.000	0.000	0.000	0.000
120	B	239	ASP	-1	-0.763	-0.811	20.246	-0.344	-0.344	0.000	0.000	0.000	0.000
121	B	240	ILE	0	-0.042	-0.019	20.923	-0.016	-0.016	0.000	0.000	0.000	0.000
122	B	241	ASP	-1	-0.837	-0.903	24.236	-0.156	-0.156	0.000	0.000	0.000	0.000
123	B	242	SER	0	-0.055	-0.050	25.209	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	243	GLY	0	0.021	0.021	25.654	0.000	0.000	0.000	0.000	0.000	0.000
125	B	244	LYS	1	0.829	0.910	18.561	0.400	0.400	0.000	0.000	0.000	0.000
126	B	245	LEU	0	-0.043	-0.014	17.604	-0.043	-0.043	0.000	0.000	0.000	0.000
127	B	246	GLN	0	0.008	0.002	20.559	0.042	0.042	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.784	0.879	20.339	0.168	0.168	0.000	0.000	0.000	0.000
129	B	248	PRO	0	0.141	0.079	18.197	0.010	0.010	0.000	0.000	0.000	0.000
130	B	249	SER	0	-0.064	-0.050	20.465	0.014	0.014	0.000	0.000	0.000	0.000
131	B	250	GLU	-1	-0.919	-0.959	23.595	-0.157	-0.157	0.000	0.000	0.000	0.000
132	B	251	SER	0	0.005	0.009	20.493	0.014	0.014	0.000	0.000	0.000	0.000
133	B	252	ASP	-1	-0.828	-0.898	17.846	-0.453	-0.453	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.024	-0.015	16.573	0.011	0.011	0.000	0.000	0.000	0.000
135	B	254	LYS	1	0.816	0.928	21.125	0.248	0.248	0.000	0.000	0.000	0.000
136	B	255	HIS	0	0.028	0.000	24.520	0.025	0.025	0.000	0.000	0.000	0.000
137	B	256	VAL	0	0.000	0.016	19.965	0.020	0.020	0.000	0.000	0.000	0.000
138	B	257	GLN	0	-0.031	-0.008	23.255	0.017	0.017	0.000	0.000	0.000	0.000
139	B	258	ILE	0	-0.032	-0.015	22.239	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	259	SER	0	0.005	0.000	23.700	0.017	0.017	0.000	0.000	0.000	0.000
141	B	260	PRO	0	0.030	-0.017	26.189	0.002	0.002	0.000	0.000	0.000	0.000
142	B	261	ALA	0	0.050	0.037	26.065	0.007	0.007	0.000	0.000	0.000	0.000
143	B	262	LEU	0	0.053	0.030	19.993	0.013	0.013	0.000	0.000	0.000	0.000
144	B	263	TRP	0	-0.016	-0.016	24.355	0.008	0.008	0.000	0.000	0.000	0.000
145	B	264	THR	0	-0.050	-0.025	26.894	0.008	0.008	0.000	0.000	0.000	0.000
146	B	265	MET	0	-0.022	0.012	23.956	0.012	0.012	0.000	0.000	0.000	0.000
147	B	266	VAL	0	0.005	0.017	23.315	0.010	0.010	0.000	0.000	0.000	0.000
148	B	267	GLN	0	-0.140	-0.062	25.081	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ILE)