FMO DATABASE

FMODB ID: 89VJY

Calculation Name: 1WNA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI52

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	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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1065825.511504
FMO2-HF: Nuclear repulsion	1017893.851638
FMO2-HF: Total energy	-47931.659866
FMO2-MP2: Total energy	-48072.102351

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:MET)

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

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.
-15.454	-6.12	14.597	-7.146	-16.781	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.004

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

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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	ARG	1	0.959	0.983	2.636	-1.595	1.196	0.807	-1.563	-2.035	-0.007
4	A	4	VAL	0	0.002	0.007	4.814	0.461	0.556	-0.001	-0.014	-0.080	0.000
5	A	5	GLY	0	0.047	0.015	8.249	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.043	-0.036	10.204	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.934	0.974	10.041	0.560	0.560	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.014	-0.019	13.082	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.006	0.017	15.218	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.033	0.030	15.799	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.001	0.986	17.067	0.105	0.105	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.050	0.029	15.355	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.004	-0.020	12.526	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.004	0.021	13.126	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.958	-0.977	15.233	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.010	-0.003	11.944	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.001	9.563	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.944	0.962	11.805	0.076	0.076	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.014	0.004	14.141	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.040	-0.015	9.123	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.065	-0.023	11.011	0.107	0.107	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.024	0.010	12.217	0.061	0.061	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	-0.001	15.561	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.089	-0.031	10.627	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.986	0.987	14.852	-0.206	-0.206	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.036	11.619	0.049	0.049	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.030	-0.021	14.925	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.882	-0.927	15.463	0.293	0.293	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.047	0.001	11.080	0.044	0.044	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.852	0.940	10.907	-0.554	-0.554	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.029	0.013	9.918	0.117	0.117	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.003	-0.008	8.674	-0.124	-0.124	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.013	0.018	10.070	0.098	0.098	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	-0.009	7.538	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.016	-0.004	12.002	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.808	-0.907	15.099	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.051	-0.027	16.964	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.081	-0.050	19.992	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.927	-0.963	22.968	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.931	0.963	25.959	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.841	0.874	19.544	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.880	-0.955	23.635	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.084	0.046	23.868	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.019	0.007	19.614	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.882	0.944	15.366	0.115	0.115	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.022	0.003	14.227	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.015	0.000	8.903	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.027	-0.014	8.142	0.041	0.041	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.038	0.026	3.292	-0.369	0.041	1.103	-0.281	-1.232	0.000
50	A	50	LEU	0	-0.035	-0.025	5.510	-0.338	-0.338	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.003	-0.023	5.462	-0.235	-0.235	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.034	-0.050	7.307	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.042	0.030	8.940	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.899	0.937	9.511	-0.531	-0.531	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.956	0.986	5.212	-0.474	-0.474	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.772	-0.851	2.698	-0.990	0.288	0.678	-0.503	-1.453	-0.001
57	A	57	LEU	0	-0.022	-0.009	2.492	-3.754	-1.244	2.007	-2.228	-2.289	-0.024
58	A	58	LEU	0	0.013	0.000	2.510	-0.250	-0.083	4.793	-1.160	-3.799	0.002
59	A	59	VAL	0	-0.014	-0.004	4.346	-1.362	-1.289	0.005	-0.031	-0.046	0.000
60	A	60	PRO	0	-0.029	-0.016	7.229	0.267	0.267	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.746	-0.891	8.623	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.032	-0.006	12.085	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.011	-0.013	11.792	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	0.013	16.306	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.017	0.011	19.378	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.027	0.017	19.557	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.044	-0.027	16.217	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.050	0.035	21.497	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.015	-0.010	22.683	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.010	-0.022	20.039	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.914	-0.950	20.257	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.910	-0.955	22.509	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.002	-0.003	18.504	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.037	-0.011	16.869	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.043	0.025	18.532	0.030	0.030	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.908	-0.965	20.358	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.054	-0.012	12.734	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.008	-0.009	16.127	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.043	0.021	17.542	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.023	14.741	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.001	-0.015	11.985	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.019	-0.006	15.744	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.018	0.003	19.065	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.063	-0.028	15.729	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	-0.002	17.787	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.021	0.010	14.863	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.956	0.954	16.649	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.852	0.924	14.998	-0.395	-0.395	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.071	0.039	14.748	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.004	-0.016	13.584	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.755	-0.846	14.366	0.216	0.216	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.002	0.005	12.119	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.019	0.014	14.242	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.031	-0.011	12.407	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.031	0.009	15.315	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.064	0.006	15.902	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.051	-0.027	16.399	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.896	-0.937	13.899	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.026	0.011	11.536	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.039	-0.049	9.966	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.086	0.056	9.152	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.023	-0.012	7.694	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.077	-0.053	5.306	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.918	-0.955	4.319	-2.248	-2.182	-0.001	-0.015	-0.050	0.000
105	A	105	LEU	0	-0.064	-0.014	5.799	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.026	0.019	4.007	-1.181	-1.018	0.000	-0.038	-0.124	0.000
107	A	107	PRO	0	0.011	-0.007	2.236	-1.439	-0.138	3.165	-1.138	-3.328	0.001
108	A	108	GLU	-1	-0.924	-0.967	3.657	1.327	1.446	0.013	0.329	-0.461	0.000
109	A	109	GLU	-1	-0.923	-0.967	6.673	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.011	0.003	2.417	-0.400	-0.206	2.029	-0.490	-1.732	-0.003
111	A	111	LEU	0	0.037	0.011	5.413	-0.160	0.007	-0.001	-0.014	-0.152	0.000
112	A	112	LYS	1	0.961	0.982	6.660	-0.600	-0.600	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.942	0.969	8.964	-0.255	-0.255	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	-0.009	7.309	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.060	-0.035	9.743	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.072	-0.016	11.980	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.041	-0.027	12.898	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.048	-0.004	13.038	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.027	0.025	15.140	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.053	-0.039	17.612	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.035	-0.003	17.252	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.850	-0.917	19.822	0.154	0.154	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.002	-0.020	18.905	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.041	0.005	20.452	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.069	-0.032	20.292	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.083	-0.062	17.747	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.037	0.006	21.565	-0.017	-0.017	0.000	0.000	0.000	0.000

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