FMO DATABASE

FMODB ID: 3JGGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1158023.535455
FMO2-HF: Nuclear repulsion	1105030.248026
FMO2-HF: Total energy	-52993.287429
FMO2-MP2: Total energy	-53146.22054

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.
-8.987	-4.787	3.88	-3.401	-4.679	-0.012

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 : 0.057 / q_NPA : 0.023

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	0.021	-0.010	3.449	-3.275	-1.072	0.004	-1.253	-0.955	0.005
4	A	1	MET	0	0.010	0.007	6.230	0.290	0.290	0.000	0.000	0.000	0.000
5	A	2	TYR	0	0.015	0.015	5.041	0.355	0.355	0.000	0.000	0.000	0.000
6	A	3	SER	0	0.019	0.020	4.899	-0.255	-0.255	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.023	-0.001	5.827	0.017	0.017	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.023	0.013	7.818	0.181	0.181	0.000	0.000	0.000	0.000
9	A	6	LEU	0	0.016	0.021	11.041	0.028	0.028	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.028	0.019	14.843	0.033	0.033	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.020	-0.006	17.188	0.005	0.005	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.041	-0.027	20.131	0.016	0.016	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.776	-0.886	23.296	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.018	0.014	26.333	0.013	0.013	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.073	-0.047	27.403	0.012	0.012	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.045	-0.005	26.773	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.017	-0.004	25.674	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.044	0.029	23.168	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	16	SER	0	0.034	0.024	21.875	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	17	HIS	0	-0.003	-0.002	21.668	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.022	0.003	19.426	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.039	-0.009	16.984	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.850	-0.917	16.665	-0.307	-0.307	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.016	-0.003	16.172	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.016	-0.020	13.265	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.004	-0.014	11.951	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.825	-0.861	11.431	-0.381	-0.381	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.018	0.012	8.630	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.027	-0.019	7.901	-0.207	-0.207	0.000	0.000	0.000	0.000
30	A	27	ALA	0	-0.003	0.004	6.745	-0.470	-0.470	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.903	-0.938	7.018	-0.376	-0.376	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.095	-0.051	3.864	0.064	0.290	0.002	-0.039	-0.189	0.000
33	A	30	HIS	0	-0.124	-0.057	1.893	-4.297	-3.104	3.846	-1.882	-3.157	-0.015
34	A	31	ALA	0	-0.042	-0.012	3.471	-1.443	-0.865	0.028	-0.227	-0.378	-0.002
35	A	32	ARG	1	0.918	0.944	5.654	1.759	1.759	0.000	0.000	0.000	0.000
36	A	33	LEU	0	0.039	0.019	8.938	0.036	0.036	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.065	-0.045	12.019	0.055	0.055	0.000	0.000	0.000	0.000
38	A	35	PRO	0	0.028	0.006	15.241	0.038	0.038	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.017	-0.003	18.147	0.007	0.007	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.044	0.042	21.089	0.014	0.014	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.008	-0.024	24.582	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.006	-0.002	26.879	0.013	0.013	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.864	-0.961	30.457	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.029	0.035	32.479	0.007	0.007	0.000	0.000	0.000	0.000
45	A	42	PRO	0	-0.029	-0.037	34.509	0.007	0.007	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.006	0.026	34.846	0.007	0.007	0.000	0.000	0.000	0.000
47	A	44	PHE	0	-0.058	-0.040	37.144	0.008	0.008	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.007	0.010	38.861	0.001	0.001	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.043	-0.028	40.677	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.923	-0.958	44.162	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.011	-0.029	46.970	0.004	0.004	0.000	0.000	0.000	0.000
52	A	49	PRO	0	-0.006	0.000	50.087	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.020	-0.010	52.361	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	TYR	0	-0.012	0.004	42.839	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.801	-0.872	45.477	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.008	-0.019	41.566	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.050	-0.056	40.744	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.040	0.028	40.705	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.001	-0.019	38.724	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.019	0.002	35.729	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.895	-0.951	35.561	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.042	-0.008	35.998	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	60	PHE	0	0.034	0.004	32.627	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.841	0.909	31.363	0.155	0.155	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.800	-0.879	31.032	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.959	-0.994	30.988	-0.163	-0.163	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.041	0.003	28.076	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.822	0.911	26.831	0.163	0.163	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.837	0.921	27.002	0.147	0.147	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.020	0.014	24.504	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.036	-0.033	21.939	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.907	-0.952	22.158	-0.279	-0.279	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.891	-0.933	23.128	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	71	ALA	0	0.030	0.008	19.338	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	72	GLN	0	0.007	-0.006	17.711	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.017	-0.001	18.641	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.749	0.847	18.416	0.262	0.262	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.026	-0.005	13.486	0.008	0.008	0.000	0.000	0.000	0.000
79	A	76	THR	0	-0.016	0.003	14.569	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.894	0.952	16.396	0.215	0.215	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.777	0.851	12.297	0.390	0.390	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.003	0.019	12.391	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.021	-0.002	9.708	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.002	0.001	9.434	0.105	0.105	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.005	-0.010	11.176	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.036	-0.032	13.312	0.075	0.075	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.037	0.021	17.032	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.887	0.950	16.683	0.539	0.539	0.000	0.000	0.000	0.000
89	A	86	LEU	0	0.045	0.033	21.730	0.005	0.005	0.000	0.000	0.000	0.000
90	A	87	VAL	0	-0.059	-0.023	22.970	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.792	-0.868	26.055	-0.176	-0.176	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.034	-0.010	29.064	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.815	-0.915	30.817	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	91	PRO	0	-0.111	-0.054	33.646	0.010	0.010	0.000	0.000	0.000	0.000
95	A	92	PRO	0	-0.003	0.003	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	93	GLY	0	-0.009	-0.016	36.003	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.854	-0.917	28.798	-0.209	-0.209	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.797	-0.893	30.041	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.048	0.011	26.485	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	97	ALA	0	-0.021	-0.013	25.459	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.774	-0.846	24.686	-0.220	-0.220	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.908	0.960	24.193	0.242	0.242	0.000	0.000	0.000	0.000
103	A	100	LEU	0	-0.012	-0.017	21.398	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.768	-0.885	20.751	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.787	0.894	21.235	0.207	0.207	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.011	-0.009	20.772	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	104	ALA	0	0.031	0.008	17.019	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.901	0.956	16.985	0.215	0.215	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.950	-0.972	18.821	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.091	-0.041	14.805	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.002	0.007	14.619	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.072	-0.029	12.473	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	110	SER	0	-0.039	-0.030	9.001	0.035	0.035	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.034	-0.029	10.639	0.074	0.074	0.000	0.000	0.000	0.000
115	A	112	ILE	0	0.013	0.016	12.765	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.023	-0.011	13.786	0.044	0.044	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.020	0.003	16.602	0.010	0.010	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.031	0.039	20.328	0.011	0.011	0.000	0.000	0.000	0.000
119	A	116	THR	0	-0.062	-0.039	22.810	0.013	0.013	0.000	0.000	0.000	0.000
120	A	117	HIS	0	0.009	-0.002	25.604	0.015	0.015	0.000	0.000	0.000	0.000
121	A	129	SER	0	0.025	0.004	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.081	0.031	25.268	0.002	0.002	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.057	0.011	24.347	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.885	-0.939	25.005	-0.106	-0.106	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.885	0.931	27.713	0.135	0.135	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.036	0.009	21.113	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.053	-0.015	22.411	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.831	0.909	24.090	0.123	0.123	0.000	0.000	0.000	0.000
129	A	137	HIS	0	-0.092	-0.043	24.607	0.021	0.021	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.000	0.010	22.078	0.004	0.004	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.749	0.838	21.680	0.194	0.194	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.008	-0.014	16.715	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	141	PRO	0	-0.029	0.010	13.506	0.038	0.038	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.042	0.010	15.843	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.009	-0.001	13.453	0.035	0.035	0.000	0.000	0.000	0.000
136	A	144	MET	0	-0.016	-0.009	16.857	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.024	0.014	16.650	0.019	0.019	0.000	0.000	0.000	0.000
138	A	146	PRO	0	-0.030	-0.008	20.834	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.016	0.013	24.057	0.000	0.000	0.000	0.000	0.000	0.000

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