FMO DATABASE

FMODB ID: 76KNK

Calculation Name: 2Q4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H7C9

Base Structure: X-ray

Registration Date: 2023-09-23

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1020714.854456
FMO2-HF: Nuclear repulsion	973929.949985
FMO2-HF: Total energy	-46784.904471
FMO2-MP2: Total energy	-46921.164499

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
2.037	-4.99	13.893	-0.849	-6.016	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	A	3	SER	0	0.022	0.012	3.881	1.138	2.292	-0.014	-0.559	-0.581	0.001
4	A	4	PRO	0	-0.001	0.029	6.602	0.161	0.161	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.761	-0.863	8.903	-0.221	-0.221	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	-0.005	12.641	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.001	0.007	15.363	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.013	-0.013	17.439	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.035	-0.007	19.897	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	0.015	22.237	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.081	0.013	25.136	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.020	-0.013	26.108	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.051	-0.023	22.431	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.006	0.011	17.211	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.963	0.988	17.423	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.029	0.009	11.120	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.799	0.884	12.393	0.127	0.127	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.057	0.019	10.025	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.055	-0.009	11.028	0.090	0.090	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.026	-0.017	13.439	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.019	-0.014	16.447	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.005	0.002	17.192	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.065	0.039	13.272	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.953	0.996	19.422	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.768	-0.854	20.073	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.074	-0.046	14.922	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.863	0.926	12.487	0.195	0.195	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.014	-0.005	9.071	0.101	0.101	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.051	0.018	4.117	-0.189	-0.077	-0.001	-0.014	-0.097	0.000
30	A	30	PRO	0	0.030	0.001	3.600	-0.262	0.652	0.002	-0.478	-0.438	-0.001
31	A	31	GLY	0	0.021	0.007	1.941	-4.436	-8.340	13.503	-5.530	-4.069	-0.035
32	A	32	GLY	0	-0.045	-0.008	2.908	3.695	-2.039	0.396	5.911	-0.573	0.000
33	A	33	SER	0	-0.008	-0.018	6.673	-0.433	-0.433	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.706	0.789	9.939	0.189	0.189	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.029	0.016	12.874	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.048	-0.046	16.135	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.802	-0.879	18.365	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.003	-0.008	21.626	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.893	0.929	23.314	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.858	-0.879	18.476	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.072	-0.063	20.572	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	0.005	23.464	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.077	-0.050	23.073	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.889	-0.943	25.893	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.030	-0.047	27.875	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.033	-0.021	29.697	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.074	0.035	28.400	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.007	0.000	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	-0.005	20.044	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.078	0.051	22.345	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.018	-0.009	19.957	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.007	0.004	18.384	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.753	-0.821	17.805	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.031	0.009	15.192	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.937	0.968	13.839	0.226	0.226	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.774	-0.845	11.271	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	0.003	9.423	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.001	0.003	9.208	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.868	-0.921	9.971	-0.510	-0.510	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.792	0.893	5.150	0.722	0.722	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.010	0.018	5.651	-0.765	-0.765	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.020	-0.018	7.362	-0.511	-0.511	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.030	0.018	9.580	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.013	-0.025	12.136	0.113	0.113	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.047	-0.019	12.348	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.011	-0.011	14.341	0.075	0.075	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.015	-0.011	16.223	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.052	0.026	18.797	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.839	0.916	20.640	0.176	0.176	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.044	0.005	23.731	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.034	-0.015	25.031	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.023	-0.008	27.973	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.867	-0.939	26.753	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.019	0.001	28.692	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.030	0.018	23.493	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.913	0.958	27.064	0.096	0.096	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.005	23.062	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.000	0.023	24.997	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.068	0.027	25.555	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.028	0.012	25.890	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.006	-0.019	20.728	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.006	0.005	21.184	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.784	-0.897	21.877	-0.245	-0.245	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.019	-0.003	17.226	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.010	0.014	15.813	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.894	0.938	18.302	0.211	0.211	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.898	0.962	20.765	0.211	0.211	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.103	-0.065	16.003	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.001	0.003	16.386	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.073	-0.020	13.419	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.765	-0.837	16.370	-0.392	-0.392	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.007	-0.010	16.758	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.782	0.851	18.150	0.447	0.447	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.007	0.004	20.016	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.019	0.013	20.992	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.060	0.035	23.269	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.017	-0.036	20.898	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.874	-0.951	22.019	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.079	-0.045	23.841	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.004	0.008	19.757	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.020	-0.002	17.799	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.911	0.968	18.143	0.141	0.141	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.807	-0.907	18.965	-0.368	-0.368	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.028	-0.029	10.223	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.027	-0.008	14.550	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.016	0.019	15.986	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.005	0.001	14.103	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.033	-0.020	10.431	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.047	-0.021	12.516	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.069	-0.030	14.984	0.049	0.049	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.008	-0.001	10.969	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.016	0.004	10.488	-0.210	-0.210	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.827	0.913	3.368	4.352	4.783	0.007	-0.179	-0.258	0.001
114	A	114	VAL	0	-0.007	-0.004	8.870	0.165	0.165	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.054	0.009	8.579	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.014	-0.015	10.298	0.102	0.102	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.037	-0.006	13.033	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.002	-0.005	13.930	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	HIS	1	0.828	0.896	18.534	0.136	0.136	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.038	0.009	22.067	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.026	-0.009	23.752	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	CYS	0	0.027	0.059	26.954	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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