FMO DATABASE

FMODB ID: 2J2ZR

Calculation Name: 3WX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WX6

Chain ID: A

ChEMBL ID:

UniProt ID: Q63K67

Base Structure: X-ray

Registration Date: 2023-06-21

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-937928.524015
FMO2-HF: Nuclear repulsion	890959.969611
FMO2-HF: Total energy	-46968.554404
FMO2-MP2: Total energy	-47104.203394

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-17.552	-5.907	12.826	-7.166	-17.305	-0.037

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.003

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	9	VAL	0	0.012	0.001	2.284	-2.488	0.775	2.471	-1.549	-4.184	0.001
4	A	10	LYS	1	0.884	0.945	4.050	0.906	1.034	0.003	-0.034	-0.097	0.000
5	A	11	GLY	0	0.041	0.023	7.758	0.122	0.122	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.819	0.889	9.675	0.360	0.360	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.046	-0.030	12.894	0.026	0.026	0.000	0.000	0.000	0.000
8	A	14	GLN	0	-0.058	-0.052	10.962	0.023	0.023	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.005	0.030	11.794	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.848	-0.936	8.324	-1.637	-1.637	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.012	0.038	5.618	0.113	0.113	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.896	0.937	5.555	1.083	1.083	0.000	0.000	0.000	0.000
13	A	32	ILE	0	-0.051	-0.038	4.503	0.439	0.596	-0.001	-0.015	-0.141	0.000
14	A	33	LEU	0	0.002	0.003	4.400	-0.400	-0.265	-0.001	-0.010	-0.124	0.000
15	A	34	ALA	0	0.053	0.028	3.827	-0.796	-0.576	0.001	-0.048	-0.174	0.000
16	A	35	PHE	0	0.009	-0.002	5.734	-0.400	-0.400	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.859	0.933	7.811	-0.787	-0.787	0.000	0.000	0.000	0.000
18	A	37	ASN	0	0.037	0.029	10.271	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	38	ASP	-1	-0.805	-0.897	11.063	0.441	0.441	0.000	0.000	0.000	0.000
20	A	39	TYR	0	-0.020	-0.014	13.841	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	40	ASP	-1	-0.880	-0.925	16.290	0.175	0.175	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.028	-0.025	19.957	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	42	PRO	0	0.011	0.023	22.881	0.000	0.000	0.000	0.000	0.000	0.000
24	A	43	ALA	0	0.023	0.003	26.237	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.879	0.950	28.986	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.039	0.025	27.190	0.002	0.002	0.000	0.000	0.000	0.000
27	A	46	GLN	0	-0.051	-0.031	29.773	0.003	0.003	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.831	-0.921	31.569	0.025	0.025	0.000	0.000	0.000	0.000
29	A	48	GLY	0	-0.006	-0.011	33.021	0.000	0.000	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.077	-0.018	26.688	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	50	THR	0	0.035	0.008	24.916	0.006	0.006	0.000	0.000	0.000	0.000
32	A	51	PRO	0	0.063	0.009	24.026	0.005	0.005	0.000	0.000	0.000	0.000
33	A	52	ALA	0	-0.003	0.002	20.092	0.012	0.012	0.000	0.000	0.000	0.000
34	A	53	ALA	0	-0.001	0.013	20.450	0.005	0.005	0.000	0.000	0.000	0.000
35	A	54	ALA	0	-0.038	-0.007	22.926	0.005	0.005	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.018	0.011	19.675	0.010	0.010	0.000	0.000	0.000	0.000
37	A	56	ARG	1	0.816	0.897	17.590	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.062	0.029	14.117	0.019	0.019	0.000	0.000	0.000	0.000
39	A	58	THR	0	-0.020	-0.017	11.414	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	59	ILE	0	-0.020	-0.004	5.673	0.057	0.057	0.000	0.000	0.000	0.000
41	A	60	THR	0	0.004	0.006	8.436	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.038	-0.025	2.442	-0.527	0.031	0.993	-0.242	-1.309	-0.001
43	A	62	THR	0	0.031	0.027	6.353	-0.249	-0.249	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.817	0.886	4.457	-0.447	-0.295	-0.001	-0.009	-0.142	0.000
45	A	64	GLU	-1	-0.803	-0.900	8.328	0.545	0.545	0.000	0.000	0.000	0.000
46	A	65	MET	0	-0.058	-0.003	8.897	0.047	0.047	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.772	-0.878	9.132	-0.200	-0.200	0.000	0.000	0.000	0.000
48	A	67	ARG	1	0.849	0.888	10.036	0.252	0.252	0.000	0.000	0.000	0.000
49	A	68	SER	0	0.006	0.019	5.142	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	69	SER	0	0.000	-0.019	7.238	0.005	0.005	0.000	0.000	0.000	0.000
51	A	70	PRO	0	0.012	-0.002	9.096	0.000	0.000	0.000	0.000	0.000	0.000
52	A	71	GLN	0	-0.007	-0.003	8.739	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	72	PHE	0	0.044	0.014	2.534	-0.748	-0.252	0.752	-0.255	-0.993	0.001
54	A	73	LEU	0	0.059	0.034	8.163	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	74	GLN	0	-0.067	-0.044	11.766	0.008	0.008	0.000	0.000	0.000	0.000
56	A	75	ALA	0	0.001	-0.010	9.289	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.001	0.006	11.090	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	77	GLY	0	-0.014	-0.003	12.446	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.864	0.930	14.882	0.096	0.096	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.925	0.969	14.380	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	80	GLU	-1	-0.782	-0.866	11.754	-0.344	-0.344	0.000	0.000	0.000	0.000
62	A	81	MET	0	-0.022	-0.009	11.165	0.015	0.015	0.000	0.000	0.000	0.000
63	A	82	MET	0	-0.045	-0.018	5.651	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.884	-0.916	8.448	-0.451	-0.451	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.824	-0.905	6.469	-1.791	-1.791	0.000	0.000	0.000	0.000
66	A	85	PHE	0	0.000	-0.019	2.804	-2.095	-0.745	1.654	-0.661	-2.343	-0.009
67	A	86	GLU	-1	-0.777	-0.864	3.158	-0.718	-0.203	0.027	-0.161	-0.381	0.000
68	A	87	ILE	0	0.023	-0.003	2.269	-7.600	-4.515	6.709	-3.731	-6.063	-0.024
69	A	88	THR	0	0.036	0.035	3.445	-0.822	-0.579	0.011	-0.033	-0.220	0.000
70	A	89	ILE	0	-0.049	-0.013	4.975	1.104	1.212	-0.001	-0.004	-0.103	0.000
71	A	105	LEU	0	0.004	0.010	9.845	0.072	0.072	0.000	0.000	0.000	0.000
72	A	106	PHE	0	-0.048	-0.070	2.848	-1.393	-0.337	0.210	-0.400	-0.866	-0.005
73	A	107	THR	0	-0.031	0.009	7.371	0.193	0.193	0.000	0.000	0.000	0.000
74	A	108	TYR	0	0.033	0.017	7.003	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.876	0.933	6.656	0.341	0.341	0.000	0.000	0.000	0.000
76	A	110	PHE	0	-0.013	-0.014	5.901	0.178	0.178	0.000	0.000	0.000	0.000
77	A	111	GLU	-1	-0.744	-0.846	8.905	-0.320	-0.320	0.000	0.000	0.000	0.000
78	A	112	LYS	1	0.832	0.885	11.220	0.181	0.181	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.014	0.028	6.121	0.067	0.067	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.014	0.003	9.510	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	115	ILE	0	-0.011	0.000	7.199	0.056	0.056	0.000	0.000	0.000	0.000
82	A	116	THR	0	-0.057	-0.045	10.132	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.067	-0.043	11.835	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	118	MET	0	-0.024	-0.016	9.065	0.028	0.028	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.851	-0.889	12.143	0.283	0.283	0.000	0.000	0.000	0.000
86	A	120	GLN	0	-0.036	-0.043	11.211	0.018	0.018	0.000	0.000	0.000	0.000
87	A	121	TYR	0	-0.069	-0.061	14.188	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	122	SER	0	-0.010	-0.005	16.539	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	123	PRO	0	0.005	0.006	18.885	0.001	0.001	0.000	0.000	0.000	0.000
90	A	141	ILE	0	-0.016	0.001	11.924	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	142	GLU	-1	-0.776	-0.861	7.863	0.430	0.430	0.000	0.000	0.000	0.000
92	A	143	GLU	-1	-0.870	-0.908	9.224	0.767	0.767	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.028	-0.013	5.450	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.883	0.948	7.771	-0.335	-0.335	0.000	0.000	0.000	0.000
95	A	146	PHE	0	0.055	0.017	4.188	-0.334	-0.155	-0.001	-0.014	-0.165	0.000
96	A	147	THR	0	-0.019	-0.019	9.213	0.069	0.069	0.000	0.000	0.000	0.000
97	A	148	TYR	0	-0.009	-0.020	9.448	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	149	SER	0	-0.020	-0.010	11.848	0.013	0.013	0.000	0.000	0.000	0.000
99	A	150	GLY	0	-0.008	0.015	13.606	0.023	0.023	0.000	0.000	0.000	0.000
100	A	151	TYR	0	-0.027	-0.025	11.494	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	152	SER	0	-0.008	-0.037	11.206	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	153	LEU	0	-0.020	-0.012	10.950	0.060	0.060	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.858	-0.918	12.259	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	155	HIS	0	-0.023	-0.005	13.209	0.007	0.007	0.000	0.000	0.000	0.000
105	A	156	ALA	0	0.027	0.017	15.832	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	157	GLU	-1	-0.862	-0.936	18.237	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	158	SER	0	-0.070	-0.039	21.640	0.010	0.010	0.000	0.000	0.000	0.000
108	A	159	GLY	0	-0.033	-0.025	19.741	0.011	0.011	0.000	0.000	0.000	0.000
109	A	160	ILE	0	-0.050	-0.013	19.930	0.025	0.025	0.000	0.000	0.000	0.000
110	A	161	ALA	0	0.042	0.026	16.702	0.021	0.021	0.000	0.000	0.000	0.000
111	A	162	GLY	0	-0.030	-0.013	16.572	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	163	ALA	0	0.006	0.004	15.712	0.016	0.016	0.000	0.000	0.000	0.000
113	A	164	ALA	0	-0.012	0.002	16.182	0.000	0.000	0.000	0.000	0.000	0.000
114	A	165	ASN	0	-0.050	-0.054	16.449	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	166	TRP	0	-0.013	0.014	10.469	0.000	0.000	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.041	-0.046	16.430	0.027	0.027	0.000	0.000	0.000	0.000
117	A	168	DSG	0	-0.014	0.003	17.174	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)