FMO DATABASE

FMODB ID: JQ9M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1067436.109369
FMO2-HF: Nuclear repulsion	1019503.786895
FMO2-HF: Total energy	-47932.322474
FMO2-MP2: Total energy	-48072.687185

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.
-15.596	-7.005	17.757	-8.335	-18.011	-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 : -0.032 / q_NPA : -0.007

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	0.831	0.894	2.747	-2.032	0.846	0.562	-1.485	-1.956	-0.005
4	A	4	VAL	0	0.001	0.003	4.750	0.429	0.523	-0.001	-0.013	-0.080	0.000
5	A	5	GLY	0	0.043	0.012	8.279	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.042	-0.029	10.570	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.882	0.922	9.905	0.414	0.414	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.009	-0.013	13.359	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.006	0.013	15.631	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.041	0.036	16.332	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.984	0.979	16.819	0.065	0.065	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.073	0.039	15.734	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.005	-0.013	12.543	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.019	0.006	12.869	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.957	-0.970	15.302	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.008	-0.006	12.034	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.019	-0.005	9.522	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.824	0.880	11.953	0.054	0.054	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.008	0.003	14.329	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.033	-0.014	9.086	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.079	-0.029	10.358	0.116	0.116	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.035	0.009	12.054	0.058	0.058	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	0.000	15.561	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.087	-0.035	10.399	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.998	0.983	14.509	-0.188	-0.188	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.012	-0.014	11.569	0.050	0.050	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.037	-0.029	14.803	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.894	-0.932	15.381	0.286	0.286	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.028	0.014	11.189	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.892	0.955	10.638	-0.568	-0.568	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.015	0.012	9.721	0.081	0.081	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.002	-0.013	7.948	-0.128	-0.128	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.025	0.022	9.676	0.127	0.127	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.023	-0.014	7.457	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	-0.012	11.882	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.779	-0.893	15.240	0.047	0.047	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.050	-0.026	17.251	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.047	-0.028	20.184	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.908	-0.956	23.227	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.880	0.952	25.750	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.838	0.859	19.514	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.843	-0.934	23.657	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.004	-0.018	24.261	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.009	0.025	19.769	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.813	0.893	15.163	0.035	0.035	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.024	0.008	14.495	0.039	0.039	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.005	0.010	9.322	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.032	-0.019	7.896	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.025	0.016	3.212	-0.888	-0.078	0.693	-0.277	-1.226	0.001
50	A	50	LEU	0	-0.018	-0.007	5.516	-0.236	-0.236	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.005	-0.015	5.742	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.025	-0.064	7.141	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.014	0.018	8.849	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.893	0.938	9.061	-0.537	-0.537	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.955	0.998	5.180	-0.471	-0.471	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.771	-0.855	2.220	-2.345	-1.069	2.211	-1.465	-2.021	-0.001
57	A	57	LEU	0	-0.036	-0.020	2.414	-1.792	-0.449	3.174	-2.465	-2.052	-0.024
58	A	58	LEU	0	0.009	-0.002	2.482	-1.235	-0.531	4.687	-1.253	-4.138	-0.002
59	A	59	VAL	0	0.001	-0.006	4.226	-1.087	-1.007	0.004	-0.042	-0.042	0.000
60	A	60	PRO	0	-0.001	0.009	7.714	0.294	0.294	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.724	-0.864	8.950	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.011	12.404	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.028	-0.022	11.859	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.039	0.012	16.871	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.009	0.002	19.978	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.023	0.014	19.748	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.015	-0.007	16.398	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.022	0.017	21.661	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.031	0.005	23.027	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.004	-0.013	20.206	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.906	-0.950	20.152	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.916	-0.957	22.193	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	-0.015	18.342	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.025	-0.006	16.807	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.050	0.027	18.518	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.814	-0.900	19.642	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.051	-0.009	12.500	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.003	-0.006	15.972	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.040	0.023	17.573	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.030	-0.017	14.707	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	-0.015	11.973	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	-0.004	15.793	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.018	0.007	19.208	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.041	-0.010	15.562	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.010	-0.003	17.817	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.028	-0.011	15.146	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.936	0.952	16.815	-0.207	-0.207	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.821	0.916	15.248	-0.372	-0.372	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.064	0.029	14.466	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.002	-0.014	13.292	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.724	-0.800	14.200	0.247	0.247	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.002	0.009	11.863	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.025	0.009	13.978	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.023	-0.005	12.658	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.060	0.024	15.720	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.026	0.002	16.307	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.032	-0.006	16.172	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.906	-0.957	13.820	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.028	0.011	11.836	0.022	0.022	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.039	-0.035	10.044	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.049	0.027	9.170	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.022	-0.007	7.749	-0.081	-0.081	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.033	-0.028	5.525	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.833	-0.896	4.464	-1.891	-1.830	-0.001	-0.008	-0.051	0.000
105	A	105	LEU	0	-0.029	0.005	5.250	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.016	0.001	3.497	-1.820	-1.388	0.013	-0.183	-0.261	-0.001
107	A	107	PRO	0	0.028	-0.001	2.238	-1.429	-0.634	4.855	-1.745	-3.905	0.002
108	A	108	GLU	-1	-0.919	-0.952	3.304	2.134	1.675	0.048	1.015	-0.603	-0.001
109	A	109	GLU	-1	-0.848	-0.918	6.529	0.260	0.260	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.010	0.005	2.346	-0.625	-0.041	1.513	-0.411	-1.687	-0.001
111	A	111	LEU	0	0.038	0.009	4.974	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.849	0.919	6.398	-0.603	-0.610	-0.001	-0.003	0.011	0.000
113	A	113	ARG	1	0.930	0.970	8.744	-0.361	-0.361	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.003	7.157	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.038	-0.028	9.829	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.045	-0.004	11.931	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.051	-0.031	12.791	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.048	-0.014	12.467	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.021	-0.001	14.599	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.028	-0.029	17.475	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.028	-0.004	17.312	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.840	-0.911	19.724	0.156	0.156	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.021	-0.026	18.795	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.048	0.009	20.245	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.066	-0.031	21.251	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.061	-0.051	18.382	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.040	-0.002	21.277	-0.016	-0.016	0.000	0.000	0.000	0.000

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