FMO DATABASE

FMODB ID: 85N5Y

Calculation Name: 3JZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JZZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KQ36

Base Structure: X-ray

Registration Date: 2023-06-22

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1199700.32277
FMO2-HF: Nuclear repulsion	1145964.08918
FMO2-HF: Total energy	-53736.23359
FMO2-MP2: Total energy	-53891.312692

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:25:ASP)

Summations of interaction energy for fragment #1(A:25:ASP)

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.
-150.516	-162.87	47.993	-20.278	-15.361	0.177

Interaction energy analysis for fragmet #1(A:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.752 / q_NPA : -0.856

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	27	PHE	0	-0.033	-0.022	1.844	-32.564	-30.782	11.858	-6.824	-6.815	0.072
4	A	28	THR	0	0.007	-0.014	1.624	-48.273	-63.410	36.037	-12.965	-7.935	0.097
5	A	29	VAL	0	-0.029	0.003	3.527	-14.288	-13.287	0.098	-0.489	-0.611	0.008
6	A	30	ARG	1	0.844	0.914	6.217	-47.260	-47.260	0.000	0.000	0.000	0.000
7	A	31	THR	0	-0.044	-0.012	5.595	-7.317	-7.317	0.000	0.000	0.000	0.000
8	A	32	ARG	1	0.926	0.964	7.013	-37.538	-37.538	0.000	0.000	0.000	0.000
9	A	33	VAL	0	-0.001	-0.001	9.710	-3.333	-3.333	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.045	-0.033	10.741	-3.173	-3.173	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.945	-0.979	11.741	22.767	22.767	0.000	0.000	0.000	0.000
12	A	36	GLY	0	-0.006	-0.024	13.540	-1.651	-1.651	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.001	-0.003	15.330	-1.216	-1.216	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.012	0.008	16.338	-1.214	-1.214	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.015	-0.010	18.636	-0.985	-0.985	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.021	0.009	20.860	-0.763	-0.763	0.000	0.000	0.000	0.000
17	A	41	GLU	-1	-0.829	-0.888	21.121	13.915	13.915	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.005	-0.008	23.811	-0.579	-0.579	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.015	0.025	26.077	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.820	0.878	22.623	-14.282	-14.282	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.014	0.008	27.757	-0.375	-0.375	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.051	0.040	29.784	-0.295	-0.295	0.000	0.000	0.000	0.000
23	A	47	ILE	0	0.003	-0.004	30.044	-0.365	-0.365	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.103	-0.064	31.741	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	49	THR	0	-0.051	-0.052	33.573	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	50	ASP	-1	-0.880	-0.918	35.627	8.575	8.575	0.000	0.000	0.000	0.000
27	A	51	GLY	0	-0.048	-0.029	35.555	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.027	-0.039	36.141	0.042	0.042	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.006	0.027	38.138	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	54	SER	0	-0.010	-0.041	41.693	-0.233	-0.233	0.000	0.000	0.000	0.000
31	A	55	THR	0	0.090	0.017	41.391	0.180	0.180	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.001	0.022	41.561	0.131	0.131	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.840	-0.884	40.469	7.700	7.700	0.000	0.000	0.000	0.000
34	A	58	LEU	0	0.005	0.019	35.147	0.188	0.188	0.000	0.000	0.000	0.000
35	A	59	THR	0	-0.003	-0.007	36.912	0.249	0.249	0.000	0.000	0.000	0.000
36	A	60	ARG	1	0.930	0.980	38.397	-7.613	-7.613	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.035	0.033	34.525	0.100	0.100	0.000	0.000	0.000	0.000
38	A	62	THR	0	0.010	-0.013	33.241	0.336	0.336	0.000	0.000	0.000	0.000
39	A	63	THR	0	-0.071	-0.041	33.775	0.152	0.152	0.000	0.000	0.000	0.000
40	A	64	THR	0	-0.091	-0.070	35.424	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	65	TRP	0	0.042	0.013	25.779	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	66	ASN	0	0.022	-0.016	30.224	0.505	0.505	0.000	0.000	0.000	0.000
43	A	67	GLN	0	-0.013	0.003	30.666	0.019	0.019	0.000	0.000	0.000	0.000
44	A	68	GLN	0	-0.059	-0.024	29.089	-0.299	-0.299	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.014	-0.010	25.879	0.374	0.374	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.022	-0.011	27.716	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.034	-0.013	30.164	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.000	0.008	24.315	0.162	0.162	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.064	0.042	25.581	0.550	0.550	0.000	0.000	0.000	0.000
50	A	74	ALA	0	-0.054	-0.042	23.815	-0.167	-0.167	0.000	0.000	0.000	0.000
51	A	75	SER	0	-0.002	-0.004	21.154	0.258	0.258	0.000	0.000	0.000	0.000
52	A	76	SER	0	0.013	-0.006	16.881	0.116	0.116	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.915	0.967	12.259	-21.306	-21.306	0.000	0.000	0.000	0.000
54	A	78	TYR	0	0.022	-0.002	11.099	0.731	0.731	0.000	0.000	0.000	0.000
55	A	79	VAL	0	0.001	0.023	14.267	0.736	0.736	0.000	0.000	0.000	0.000
56	A	80	THR	0	0.028	0.012	17.330	-0.430	-0.430	0.000	0.000	0.000	0.000
57	A	81	SER	0	0.022	0.010	19.812	-0.760	-0.760	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.037	-0.004	21.219	0.717	0.717	0.000	0.000	0.000	0.000
59	A	83	LEU	0	0.009	0.028	23.562	-0.515	-0.515	0.000	0.000	0.000	0.000
60	A	84	MET	0	-0.011	0.018	26.786	0.162	0.162	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.768	-0.852	29.490	9.686	9.686	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.021	0.009	30.978	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.026	-0.009	33.613	-0.321	-0.321	0.000	0.000	0.000	0.000
64	A	88	ASN	0	-0.047	-0.035	34.807	-0.227	-0.227	0.000	0.000	0.000	0.000
65	A	89	THR	0	-0.040	-0.068	33.043	0.009	0.009	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.028	0.011	32.355	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.019	-0.015	27.576	0.349	0.349	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.030	-0.008	24.892	-0.175	-0.175	0.000	0.000	0.000	0.000
69	A	93	THR	0	-0.007	-0.003	22.350	0.421	0.421	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.004	0.004	18.167	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	95	THR	0	-0.001	-0.004	18.794	0.746	0.746	0.000	0.000	0.000	0.000
72	A	96	TYR	0	-0.021	-0.039	13.520	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	97	VAL	0	0.001	0.008	14.331	-0.510	-0.510	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.016	0.001	12.180	1.364	1.364	0.000	0.000	0.000	0.000
75	A	99	ASP	-1	-0.836	-0.908	10.544	20.415	20.415	0.000	0.000	0.000	0.000
76	A	100	GLN	0	-0.048	-0.028	10.444	1.536	1.536	0.000	0.000	0.000	0.000
77	A	101	VAL	0	-0.062	-0.031	8.985	2.070	2.070	0.000	0.000	0.000	0.000
78	A	102	GLY	0	-0.016	0.000	5.990	3.911	3.911	0.000	0.000	0.000	0.000
79	A	103	LEU	0	-0.036	-0.017	7.028	2.052	2.052	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.030	0.006	9.921	-1.275	-1.275	0.000	0.000	0.000	0.000
81	A	105	THR	0	0.015	-0.003	13.034	0.151	0.151	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.043	0.033	15.846	-0.446	-0.446	0.000	0.000	0.000	0.000
83	A	107	GLY	0	-0.027	-0.005	14.757	-0.529	-0.529	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.001	-0.022	13.679	1.423	1.423	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.044	0.018	15.249	-0.521	-0.521	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.024	-0.011	15.268	0.902	0.902	0.000	0.000	0.000	0.000
87	A	111	ILE	0	0.005	0.013	18.982	-0.627	-0.627	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.017	0.003	21.511	0.442	0.442	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.014	-0.002	24.394	-0.605	-0.605	0.000	0.000	0.000	0.000
90	A	114	PRO	0	0.024	0.029	27.845	0.113	0.113	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.064	-0.069	28.854	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	116	ILE	0	-0.003	0.012	33.068	0.108	0.108	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.040	-0.039	33.737	-0.284	-0.284	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.786	-0.885	36.683	7.987	7.987	0.000	0.000	0.000	0.000
95	A	119	GLY	0	-0.021	0.003	38.718	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	120	ASN	0	-0.134	-0.076	39.646	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	121	THR	0	-0.014	-0.016	38.035	0.068	0.068	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.758	0.866	29.476	-10.763	-10.763	0.000	0.000	0.000	0.000
99	A	123	THR	0	0.000	-0.005	35.701	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.007	0.004	34.042	0.120	0.120	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.020	0.006	33.337	-0.313	-0.313	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.040	0.024	35.660	-0.269	-0.269	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.020	-0.006	37.718	-0.166	-0.166	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.008	0.004	38.706	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	129	VAL	0	0.026	0.018	38.444	-0.229	-0.229	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.040	-0.012	41.221	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.039	-0.011	43.394	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.008	0.000	44.768	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	133	THR	0	-0.049	-0.019	41.700	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.854	0.902	40.579	-7.243	-7.243	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.036	0.013	39.209	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	136	THR	0	0.009	0.019	34.135	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	137	ILE	0	-0.010	-0.010	30.815	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.806	-0.863	29.837	10.726	10.726	0.000	0.000	0.000	0.000
115	A	139	TRP	0	0.013	-0.020	25.560	0.070	0.070	0.000	0.000	0.000	0.000
116	A	140	ALA	0	0.017	0.032	24.924	0.413	0.413	0.000	0.000	0.000	0.000
117	A	141	CYS	0	-0.054	-0.013	16.155	-0.827	-0.827	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.043	-0.037	20.339	0.128	0.128	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.020	-0.010	16.194	0.579	0.579	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.037	0.000	16.727	-0.949	-0.949	0.000	0.000	0.000	0.000
121	A	145	SER	0	-0.042	-0.001	16.899	-0.343	-0.343	0.000	0.000	0.000	0.000
122	A	146	ASN	0	0.087	0.027	19.380	0.610	0.610	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.036	0.035	19.853	-0.668	-0.668	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.035	-0.029	18.084	-0.653	-0.653	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.055	0.035	21.192	-0.590	-0.590	0.000	0.000	0.000	0.000
126	A	150	THR	0	-0.010	-0.028	23.830	-0.740	-0.740	0.000	0.000	0.000	0.000
127	A	151	ALA	0	-0.032	-0.015	23.965	-0.531	-0.531	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.027	-0.018	22.841	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	153	GLY	0	0.027	0.043	26.651	-0.386	-0.386	0.000	0.000	0.000	0.000
130	A	154	PHE	0	-0.040	-0.009	26.015	-0.352	-0.352	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.027	-0.016	28.942	0.087	0.087	0.000	0.000	0.000	0.000
132	A	156	GLY	0	0.018	0.020	30.804	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	157	MET	0	-0.033	0.015	25.713	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.020	0.015	26.956	0.074	0.074	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.000	0.009	22.621	0.390	0.390	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.027	0.019	20.193	-0.366	-0.366	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.044	-0.041	18.196	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.037	-0.003	12.103	0.642	0.642	0.000	0.000	0.000	0.000
139	A	163	PRO	0	0.033	0.015	11.688	-0.545	-0.545	0.000	0.000	0.000	0.000
140	A	164	GLN	0	0.059	0.032	12.445	1.058	1.058	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.903	-0.959	8.790	26.367	26.367	0.000	0.000	0.000	0.000
142	A	166	PHE	0	0.024	-0.002	5.596	5.625	5.625	0.000	0.000	0.000	0.000
143	A	167	ALA	0	0.035	0.033	9.230	0.405	0.405	0.000	0.000	0.000	0.000
144	A	168	PRO	0	0.035	0.010	11.713	1.145	1.145	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.004	-0.002	12.863	-1.306	-1.306	0.000	0.000	0.000	0.000
146	A	170	GLN	0	0.052	0.016	14.701	-0.348	-0.348	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.920	0.982	11.082	-26.864	-26.864	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASP)