FMO DATABASE

FMODB ID: LNRR9

Calculation Name: 4WNY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WNY

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JFS3

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	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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1159046.980439
FMO2-HF: Nuclear repulsion	1106053.329845
FMO2-HF: Total energy	-52993.650594
FMO2-MP2: Total energy	-53146.586377

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-10.863	-5.632	2.669	-3.362	-4.537	-0.013

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.018

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	0	SER	0	0.037	0.000	3.386	-3.433	-1.269	0.013	-1.250	-0.927	0.005
4	A	1	MET	0	-0.005	0.007	6.172	0.293	0.293	0.000	0.000	0.000	0.000
5	A	2	TYR	0	0.030	0.028	4.979	0.357	0.357	0.000	0.000	0.000	0.000
6	A	3	SER	0	0.021	0.016	4.912	-0.286	-0.286	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.040	-0.013	5.822	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.021	0.012	7.654	0.204	0.204	0.000	0.000	0.000	0.000
9	A	6	LEU	0	0.023	0.024	11.021	0.030	0.030	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.013	0.013	14.823	0.034	0.034	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.016	-0.001	17.168	0.007	0.007	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.032	-0.022	20.082	0.016	0.016	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.766	-0.879	23.290	-0.204	-0.204	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.013	0.008	26.335	0.014	0.014	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.086	-0.050	27.304	0.013	0.013	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.048	-0.006	26.765	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	14	THR	0	0.031	0.010	25.657	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.005	0.010	23.137	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	16	SER	0	0.031	0.019	21.862	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	17	HIS	0	-0.012	-0.007	21.553	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.021	0.005	19.401	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.025	-0.002	16.859	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.830	-0.909	16.527	-0.360	-0.360	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.007	0.004	16.136	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.013	-0.019	13.239	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.015	-0.013	11.951	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.822	-0.867	11.345	-0.470	-0.470	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.010	0.010	8.645	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.024	-0.018	7.814	-0.252	-0.252	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.000	0.006	6.641	-0.539	-0.539	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.896	-0.935	7.064	-0.450	-0.450	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.104	-0.052	3.836	0.032	0.273	0.002	-0.041	-0.201	0.000
33	A	30	HIS	0	-0.124	-0.062	2.071	-5.355	-3.307	2.602	-1.702	-2.948	-0.015
34	A	31	ALA	0	-0.044	-0.010	3.289	-1.860	-1.082	0.052	-0.369	-0.461	-0.003
35	A	32	ARG	1	0.915	0.943	5.427	1.964	1.964	0.000	0.000	0.000	0.000
36	A	33	LEU	0	0.036	0.018	8.728	0.039	0.039	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.068	-0.049	11.794	0.065	0.065	0.000	0.000	0.000	0.000
38	A	35	PRO	0	0.029	0.011	15.168	0.042	0.042	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.014	-0.005	18.105	0.010	0.010	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.035	0.041	21.098	0.014	0.014	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.001	-0.014	24.677	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.008	-0.005	26.871	0.014	0.014	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.855	-0.951	30.455	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.024	0.029	32.461	0.007	0.007	0.000	0.000	0.000	0.000
45	A	42	PRO	0	-0.041	-0.036	34.351	0.008	0.008	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.005	0.017	34.452	0.008	0.008	0.000	0.000	0.000	0.000
47	A	44	PHE	0	-0.073	-0.048	37.015	0.008	0.008	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.005	0.012	38.724	0.001	0.001	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.045	-0.026	40.679	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.914	-0.952	44.143	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.009	-0.027	46.951	0.004	0.004	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.012	-0.002	50.070	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.023	-0.012	52.362	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	TYR	0	-0.010	0.002	42.597	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.798	-0.877	45.283	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.001	-0.015	41.554	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.058	-0.051	40.753	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.021	0.012	40.613	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.011	-0.009	38.696	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.021	-0.001	35.849	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.879	-0.945	35.475	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.046	-0.008	35.779	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	60	PHE	0	0.026	0.001	32.643	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.803	0.875	31.188	0.164	0.164	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.747	-0.827	30.815	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.955	-0.990	30.904	-0.179	-0.179	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.042	0.006	27.864	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.755	0.859	26.627	0.180	0.180	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.829	0.906	26.818	0.157	0.157	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.004	0.002	24.393	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.034	-0.030	21.910	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.877	-0.938	21.980	-0.298	-0.298	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.884	-0.927	22.986	-0.283	-0.283	0.000	0.000	0.000	0.000
74	A	71	ALA	0	0.023	0.004	19.231	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	72	GLN	0	0.019	-0.002	17.277	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.023	0.000	18.522	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.741	0.842	18.203	0.295	0.295	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.022	-0.002	13.450	0.005	0.005	0.000	0.000	0.000	0.000
79	A	76	THR	0	-0.027	-0.009	14.494	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.894	0.954	16.363	0.243	0.243	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.780	0.856	12.395	0.464	0.464	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.006	0.019	12.394	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.034	-0.008	9.590	-0.145	-0.145	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.002	0.000	9.223	0.122	0.122	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.012	-0.002	11.029	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.030	-0.029	13.113	0.082	0.082	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.047	0.022	16.856	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.879	0.948	16.555	0.576	0.576	0.000	0.000	0.000	0.000
89	A	86	LEU	0	0.037	0.030	21.673	0.004	0.004	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.054	-0.028	23.036	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.755	-0.832	26.062	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.033	-0.016	28.800	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.836	-0.929	30.796	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	91	PRO	0	-0.081	-0.033	33.624	0.011	0.011	0.000	0.000	0.000	0.000
95	A	92	PRO	0	-0.019	-0.005	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	93	GLY	0	-0.010	-0.016	35.739	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.807	-0.868	28.589	-0.227	-0.227	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.787	-0.886	29.687	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.050	0.018	26.373	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	97	ALA	0	-0.019	-0.009	25.397	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.767	-0.849	24.624	-0.236	-0.236	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.856	0.953	24.127	0.265	0.265	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.001	-0.009	21.206	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.769	-0.878	20.708	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.723	0.828	21.185	0.217	0.217	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.005	0.008	20.804	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	104	ALA	0	0.019	0.001	16.985	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.856	0.919	16.953	0.224	0.224	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.861	-0.930	18.797	-0.341	-0.341	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.087	-0.043	14.848	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.005	0.010	14.538	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.082	-0.032	12.445	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	110	SER	0	-0.035	-0.038	8.983	0.035	0.035	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.034	-0.028	10.353	0.080	0.080	0.000	0.000	0.000	0.000
115	A	112	ILE	0	0.010	0.015	12.685	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.023	-0.015	13.639	0.048	0.048	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.018	0.004	16.543	0.013	0.013	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.039	0.038	20.270	0.011	0.011	0.000	0.000	0.000	0.000
119	A	116	THR	0	-0.088	-0.053	22.757	0.016	0.016	0.000	0.000	0.000	0.000
120	A	117	HIS	0	0.030	0.010	25.536	0.015	0.015	0.000	0.000	0.000	0.000
121	A	129	SER	0	0.015	0.001	29.102	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.085	0.032	25.414	0.002	0.002	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.055	0.016	24.254	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.870	-0.939	24.910	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.881	0.932	27.614	0.147	0.147	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.039	0.010	20.620	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.051	-0.012	22.368	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.819	0.903	23.979	0.135	0.135	0.000	0.000	0.000	0.000
129	A	137	HIS	0	-0.109	-0.060	24.585	0.024	0.024	0.000	0.000	0.000	0.000
130	A	138	ALA	0	-0.001	0.009	21.953	0.005	0.005	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.773	0.859	21.578	0.209	0.209	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.027	-0.017	16.253	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	141	PRO	0	-0.008	0.007	13.394	0.037	0.037	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.032	0.011	15.745	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.000	0.001	13.294	0.038	0.038	0.000	0.000	0.000	0.000
136	A	144	MET	0	-0.015	-0.004	16.762	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.023	0.011	16.537	0.018	0.018	0.000	0.000	0.000	0.000
138	A	146	PRO	0	-0.029	-0.006	20.763	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.019	0.016	23.999	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)