FMO DATABASE

FMODB ID: 98QQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1160158.143282
FMO2-HF: Nuclear repulsion	1107164.069506
FMO2-HF: Total energy	-52994.073776
FMO2-MP2: Total energy	-53146.956081

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.
-11.704	-5.023	2.99	-3.841	-5.828	-0.028

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 : 0.050 / q_NPA : 0.019

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	0.031	-0.006	3.514	-2.158	-0.332	0.009	-0.935	-0.900	0.003
4	A	1	MET	0	-0.012	0.009	5.930	0.130	0.130	0.000	0.000	0.000	0.000
5	A	2	TYR	0	0.034	0.031	4.777	0.227	0.333	-0.001	-0.004	-0.100	0.000
6	A	3	SER	0	-0.009	-0.008	4.275	-0.327	-0.142	-0.001	-0.026	-0.158	0.000
7	A	4	ILE	0	-0.021	-0.004	5.106	-0.056	0.015	-0.001	-0.001	-0.068	0.000
8	A	5	ILE	0	0.032	0.030	7.503	0.206	0.206	0.000	0.000	0.000	0.000
9	A	6	LEU	0	0.015	0.011	10.508	0.019	0.019	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.002	-0.006	14.356	0.029	0.029	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.001	0.008	16.972	0.009	0.009	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.051	-0.030	20.055	0.011	0.011	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.753	-0.864	23.261	-0.189	-0.189	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.050	0.026	26.600	0.010	0.010	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.081	-0.040	27.018	0.010	0.010	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.042	-0.004	26.533	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.010	-0.009	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.006	0.010	22.779	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	16	SER	0	0.023	0.024	21.677	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	17	HIS	0	-0.006	-0.002	21.043	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.023	0.006	19.179	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.016	-0.001	16.700	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.826	-0.916	16.301	-0.339	-0.339	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.002	-0.001	16.008	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.019	-0.015	13.218	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.027	-0.014	11.808	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.823	-0.869	11.380	-0.423	-0.423	0.000	0.000	0.000	0.000
28	A	25	LEU	0	-0.001	0.001	8.886	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.020	-0.017	7.619	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	27	ALA	0	-0.006	0.001	6.497	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.883	-0.930	6.875	-0.478	-0.478	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.092	-0.045	3.908	-0.013	0.210	0.000	-0.040	-0.184	0.000
33	A	30	HIS	0	-0.115	-0.067	2.265	-5.704	-3.098	2.618	-1.925	-3.298	-0.020
34	A	31	ALA	0	-0.040	-0.003	2.826	-3.177	-1.576	0.367	-0.906	-1.062	-0.011
35	A	32	ARG	1	0.922	0.952	4.738	1.867	1.930	-0.001	-0.004	-0.058	0.000
36	A	33	LEU	0	0.018	0.013	8.065	0.028	0.028	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.058	-0.042	11.292	0.067	0.067	0.000	0.000	0.000	0.000
38	A	35	PRO	0	0.029	0.010	14.720	0.040	0.040	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.029	-0.015	17.557	0.009	0.009	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.007	0.015	20.656	0.013	0.013	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.005	-0.014	24.300	0.001	0.001	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.033	0.011	26.609	0.013	0.013	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.881	-0.958	30.188	-0.150	-0.150	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.019	0.014	31.852	0.006	0.006	0.000	0.000	0.000	0.000
45	A	42	PRO	0	-0.032	-0.015	33.773	0.009	0.009	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.050	-0.010	34.000	0.008	0.008	0.000	0.000	0.000	0.000
47	A	44	PHE	0	-0.074	-0.050	36.712	0.007	0.007	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.014	0.016	38.507	0.002	0.002	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.036	-0.021	40.753	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.911	-0.947	44.198	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.025	-0.024	46.727	0.004	0.004	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.032	-0.019	49.766	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	50	GLY	0	0.011	0.000	51.395	0.002	0.002	0.000	0.000	0.000	0.000
54	A	51	TYR	0	-0.020	0.009	41.666	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.820	-0.890	44.638	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	53	PRO	0	0.008	-0.013	40.759	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.043	-0.033	40.256	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.016	0.004	39.793	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.003	-0.004	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.004	0.000	35.352	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.837	-0.923	34.920	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.043	-0.007	35.183	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	60	PHE	0	0.012	-0.011	32.122	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.746	0.840	30.714	0.146	0.146	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.766	-0.837	30.216	-0.173	-0.173	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.898	-0.955	30.996	-0.159	-0.159	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.042	0.000	27.665	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.763	0.848	26.258	0.165	0.165	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.787	0.885	26.213	0.142	0.142	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.009	0.007	23.834	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.020	-0.008	21.518	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.860	-0.924	21.425	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.857	-0.902	22.376	-0.269	-0.269	0.000	0.000	0.000	0.000
74	A	71	ALA	0	0.016	0.010	18.713	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	72	GLN	0	0.034	-0.005	16.565	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.031	0.003	18.147	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.706	0.804	18.032	0.272	0.272	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.009	0.009	12.979	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	THR	0	-0.041	-0.025	14.108	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.881	0.940	15.903	0.225	0.225	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.791	0.862	12.356	0.450	0.450	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.003	0.015	11.904	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.025	0.001	9.291	-0.140	-0.140	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.002	-0.002	8.811	0.122	0.122	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.021	-0.014	10.241	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.025	-0.011	12.829	0.084	0.084	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.050	0.031	16.516	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.856	0.935	16.083	0.527	0.527	0.000	0.000	0.000	0.000
89	A	86	LEU	0	0.048	0.037	21.374	0.003	0.003	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.048	-0.025	22.768	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.760	-0.842	25.804	-0.168	-0.168	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.033	-0.013	28.318	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.870	-0.933	30.208	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	91	PRO	0	-0.009	0.019	32.975	0.008	0.008	0.000	0.000	0.000	0.000
95	A	92	PRO	0	-0.048	-0.034	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	93	GLY	0	-0.001	-0.019	35.604	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.752	-0.845	27.911	-0.208	-0.208	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.791	-0.889	29.196	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.064	0.030	25.859	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	97	ALA	0	-0.023	-0.006	25.026	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.752	-0.843	24.344	-0.220	-0.220	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.820	0.908	23.560	0.243	0.243	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.008	0.001	20.797	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.763	-0.878	20.310	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.681	0.804	20.557	0.194	0.194	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.016	0.015	20.296	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	104	ALA	0	0.013	-0.006	16.316	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.800	0.880	16.637	0.212	0.212	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.822	-0.893	18.845	-0.298	-0.298	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.088	-0.045	14.359	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.010	0.008	14.171	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.055	-0.026	11.926	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	110	SER	0	-0.042	-0.043	8.569	0.039	0.039	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.031	-0.022	10.295	0.081	0.081	0.000	0.000	0.000	0.000
115	A	112	ILE	0	0.011	0.016	12.315	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.010	-0.004	13.611	0.038	0.038	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.013	0.004	16.635	0.012	0.012	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.049	0.039	20.336	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	THR	0	-0.076	-0.049	22.856	0.013	0.013	0.000	0.000	0.000	0.000
120	A	117	HIS	0	0.048	0.020	25.598	0.013	0.013	0.000	0.000	0.000	0.000
121	A	129	SER	0	0.018	0.003	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.057	0.021	24.875	0.002	0.002	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.054	0.015	24.156	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.852	-0.920	24.852	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.877	0.926	26.926	0.135	0.135	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.045	0.011	20.160	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.040	-0.007	22.128	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.784	0.882	23.738	0.131	0.131	0.000	0.000	0.000	0.000
129	A	137	HIS	0	-0.078	-0.049	24.471	0.024	0.024	0.000	0.000	0.000	0.000
130	A	138	ALA	0	-0.006	0.002	21.784	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.755	0.851	21.251	0.192	0.192	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.039	-0.014	15.641	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.005	0.011	13.018	0.038	0.038	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.024	0.010	15.537	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.001	0.006	13.578	0.031	0.031	0.000	0.000	0.000	0.000
136	A	144	MET	0	-0.012	-0.003	16.877	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.032	0.017	16.868	0.013	0.013	0.000	0.000	0.000	0.000
138	A	146	PRO	0	-0.033	-0.011	21.006	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.002	0.008	24.309	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)