FMO DATABASE

FMODB ID: G6Y61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1199852.881035
FMO2-HF: Nuclear repulsion	1146116.788123
FMO2-HF: Total energy	-53736.092913
FMO2-MP2: Total energy	-53891.104549

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.
-147.444	-154.525	41.365	-18.624	-15.662	0.176

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 : -0.788 / q_NPA : -0.885

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	-0.029	-0.027	1.847	-32.596	-30.706	12.257	-7.040	-7.107	0.075
4	A	28	THR	0	0.013	-0.009	1.667	-45.818	-56.100	29.028	-10.882	-7.865	0.094
5	A	29	VAL	0	-0.009	0.001	3.504	-14.471	-13.160	0.080	-0.702	-0.690	0.007
6	A	30	ARG	1	0.865	0.928	5.629	-47.562	-47.562	0.000	0.000	0.000	0.000
7	A	31	THR	0	-0.016	0.010	5.822	-7.317	-7.317	0.000	0.000	0.000	0.000
8	A	32	ARG	1	0.965	1.001	7.358	-35.618	-35.618	0.000	0.000	0.000	0.000
9	A	33	VAL	0	0.015	0.002	9.519	-3.264	-3.264	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.062	-0.040	10.700	-2.942	-2.942	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.988	-0.995	11.742	21.999	21.999	0.000	0.000	0.000	0.000
12	A	36	GLY	0	-0.017	-0.022	13.569	-1.648	-1.648	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.006	-0.003	15.294	-1.294	-1.294	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.018	0.016	16.351	-1.192	-1.192	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.023	-0.015	18.274	-1.015	-1.015	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.007	-0.001	20.712	-0.773	-0.773	0.000	0.000	0.000	0.000
17	A	41	GLU	-1	-0.843	-0.898	21.311	13.748	13.748	0.000	0.000	0.000	0.000
18	A	42	PRO	0	0.004	-0.005	23.922	-0.541	-0.541	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.013	0.023	26.206	-0.494	-0.494	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.815	0.879	22.755	-14.179	-14.179	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.001	0.002	27.844	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.024	0.020	30.027	-0.319	-0.319	0.000	0.000	0.000	0.000
23	A	47	ILE	0	0.030	0.012	29.967	-0.326	-0.326	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.101	-0.051	31.772	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	49	THR	0	-0.063	-0.060	33.680	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	50	ASP	-1	-0.900	-0.933	35.750	8.439	8.439	0.000	0.000	0.000	0.000
27	A	51	GLY	0	-0.031	-0.001	35.953	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	52	SER	0	0.009	-0.022	36.059	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.029	0.009	38.024	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	54	SER	0	-0.009	-0.057	41.418	-0.254	-0.254	0.000	0.000	0.000	0.000
31	A	55	THR	0	0.083	0.019	41.405	0.179	0.179	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.008	-0.004	41.342	0.144	0.144	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.838	-0.885	40.579	7.684	7.684	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.002	0.019	34.806	0.204	0.204	0.000	0.000	0.000	0.000
35	A	59	THR	0	0.006	0.002	36.696	0.237	0.237	0.000	0.000	0.000	0.000
36	A	60	ARG	1	0.931	0.983	37.889	-7.548	-7.548	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.030	0.016	34.656	0.096	0.096	0.000	0.000	0.000	0.000
38	A	62	THR	0	0.010	-0.006	32.865	0.358	0.358	0.000	0.000	0.000	0.000
39	A	63	THR	0	-0.075	-0.044	33.391	0.138	0.138	0.000	0.000	0.000	0.000
40	A	64	THR	0	-0.065	-0.046	34.921	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	65	TRP	0	0.033	0.001	25.463	0.070	0.070	0.000	0.000	0.000	0.000
42	A	66	ASN	0	0.019	-0.002	29.820	0.547	0.547	0.000	0.000	0.000	0.000
43	A	67	GLN	0	-0.006	0.014	30.613	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	68	GLN	0	-0.070	-0.033	28.487	-0.321	-0.321	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.021	-0.017	25.859	0.324	0.324	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.009	-0.012	27.680	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.018	-0.012	29.524	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.009	0.022	23.991	0.148	0.148	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.054	0.037	25.149	0.550	0.550	0.000	0.000	0.000	0.000
50	A	74	ALA	0	-0.050	-0.043	23.229	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	75	SER	0	-0.027	0.000	20.686	0.282	0.282	0.000	0.000	0.000	0.000
52	A	76	SER	0	0.009	-0.012	16.835	0.046	0.046	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.928	0.980	12.496	-20.272	-20.272	0.000	0.000	0.000	0.000
54	A	78	TYR	0	0.029	-0.006	10.980	0.548	0.548	0.000	0.000	0.000	0.000
55	A	79	VAL	0	-0.004	0.021	13.999	0.785	0.785	0.000	0.000	0.000	0.000
56	A	80	THR	0	0.012	0.002	16.915	-0.481	-0.481	0.000	0.000	0.000	0.000
57	A	81	SER	0	0.037	0.009	19.609	-0.682	-0.682	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.024	0.002	20.965	0.720	0.720	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.012	0.008	23.237	-0.518	-0.518	0.000	0.000	0.000	0.000
60	A	84	MET	0	-0.016	0.014	26.451	0.157	0.157	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.784	-0.871	29.176	9.620	9.620	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.024	0.011	30.797	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.037	-0.002	33.406	-0.320	-0.320	0.000	0.000	0.000	0.000
64	A	88	ASN	0	-0.041	-0.032	34.701	-0.130	-0.130	0.000	0.000	0.000	0.000
65	A	89	THR	0	-0.012	-0.055	32.622	0.017	0.017	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.006	0.006	32.090	0.045	0.045	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.016	-0.013	27.097	0.356	0.356	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.020	-0.002	24.195	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	93	THR	0	0.003	0.008	22.143	0.503	0.503	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.004	0.004	17.748	-0.258	-0.258	0.000	0.000	0.000	0.000
71	A	95	THR	0	0.004	-0.005	18.461	0.634	0.634	0.000	0.000	0.000	0.000
72	A	96	TYR	0	-0.022	-0.029	13.174	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	97	VAL	0	0.020	0.012	14.372	-0.578	-0.578	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.023	0.003	12.350	1.396	1.396	0.000	0.000	0.000	0.000
75	A	99	ASP	-1	-0.847	-0.919	10.924	19.935	19.935	0.000	0.000	0.000	0.000
76	A	100	GLN	0	-0.074	-0.041	11.170	0.923	0.923	0.000	0.000	0.000	0.000
77	A	101	VAL	0	-0.056	-0.031	8.507	1.770	1.770	0.000	0.000	0.000	0.000
78	A	102	GLY	0	-0.022	-0.002	6.468	3.814	3.814	0.000	0.000	0.000	0.000
79	A	103	LEU	0	-0.053	-0.021	7.477	2.032	2.032	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.037	0.008	10.134	-1.275	-1.275	0.000	0.000	0.000	0.000
81	A	105	THR	0	0.022	0.005	13.172	0.042	0.042	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.015	0.010	16.114	-0.336	-0.336	0.000	0.000	0.000	0.000
83	A	107	GLY	0	-0.031	-0.021	14.869	-0.488	-0.488	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.005	-0.001	14.169	1.108	1.108	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.048	0.020	15.371	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.020	-0.013	15.299	0.813	0.813	0.000	0.000	0.000	0.000
87	A	111	ILE	0	0.004	0.012	18.802	-0.574	-0.574	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.006	0.000	21.206	0.304	0.304	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.020	-0.006	24.341	-0.633	-0.633	0.000	0.000	0.000	0.000
90	A	114	PRO	0	0.020	0.027	27.744	0.137	0.137	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.059	-0.065	28.812	-0.147	-0.147	0.000	0.000	0.000	0.000
92	A	116	ILE	0	0.008	0.007	32.941	0.119	0.119	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.027	-0.028	33.414	-0.323	-0.323	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.791	-0.901	36.382	7.986	7.986	0.000	0.000	0.000	0.000
95	A	119	GLY	0	-0.037	-0.006	38.517	-0.236	-0.236	0.000	0.000	0.000	0.000
96	A	120	ASN	0	-0.113	-0.059	39.292	0.014	0.014	0.000	0.000	0.000	0.000
97	A	121	THR	0	-0.019	-0.016	37.755	0.074	0.074	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.801	0.889	29.584	-10.701	-10.701	0.000	0.000	0.000	0.000
99	A	123	THR	0	-0.009	0.004	35.680	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.016	0.014	33.980	0.155	0.155	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.036	0.006	33.415	-0.317	-0.317	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.036	0.019	35.649	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.031	-0.014	37.528	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.000	-0.001	38.570	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	129	VAL	0	0.027	0.015	38.373	-0.240	-0.240	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.047	-0.011	41.152	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.026	-0.007	43.429	-0.206	-0.206	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.022	0.003	44.318	-0.179	-0.179	0.000	0.000	0.000	0.000
109	A	133	THR	0	-0.066	-0.033	41.379	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.898	0.938	41.019	-7.174	-7.174	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.059	0.025	39.107	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.003	0.015	34.325	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	137	ILE	0	-0.037	-0.018	30.622	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.813	-0.860	29.539	10.668	10.668	0.000	0.000	0.000	0.000
115	A	139	TRP	0	0.016	-0.020	25.463	0.044	0.044	0.000	0.000	0.000	0.000
116	A	140	ALA	0	0.001	0.020	24.786	0.374	0.374	0.000	0.000	0.000	0.000
117	A	141	CYS	0	-0.053	-0.024	15.871	-0.932	-0.932	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.024	-0.020	20.422	0.306	0.306	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.006	-0.015	16.274	0.495	0.495	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.038	-0.012	16.878	-0.836	-0.836	0.000	0.000	0.000	0.000
121	A	145	SER	0	-0.051	0.001	16.887	-0.500	-0.500	0.000	0.000	0.000	0.000
122	A	146	ASN	0	0.072	0.015	19.355	0.664	0.664	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.032	0.016	19.277	-0.707	-0.707	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.035	-0.028	18.097	-0.652	-0.652	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.045	0.029	21.110	-0.628	-0.628	0.000	0.000	0.000	0.000
126	A	150	THR	0	0.014	-0.011	23.819	-0.754	-0.754	0.000	0.000	0.000	0.000
127	A	151	ALA	0	-0.039	-0.010	23.744	-0.519	-0.519	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.041	-0.035	23.239	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	153	GLY	0	0.032	0.029	26.717	-0.396	-0.396	0.000	0.000	0.000	0.000
130	A	154	PHE	0	-0.077	-0.022	25.921	-0.423	-0.423	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.027	-0.005	28.933	0.095	0.095	0.000	0.000	0.000	0.000
132	A	156	GLY	0	0.021	0.025	30.579	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	157	MET	0	-0.048	0.005	25.665	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.022	0.009	26.831	0.086	0.086	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.009	0.005	22.754	0.372	0.372	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.038	0.031	20.169	-0.320	-0.320	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.021	-0.023	18.271	0.142	0.142	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.012	0.000	12.166	0.644	0.644	0.000	0.000	0.000	0.000
139	A	163	PRO	0	0.008	-0.001	11.609	-0.500	-0.500	0.000	0.000	0.000	0.000
140	A	164	GLN	0	0.052	0.028	12.500	1.034	1.034	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.906	-0.958	8.488	27.489	27.489	0.000	0.000	0.000	0.000
142	A	166	PHE	0	0.036	0.003	5.557	5.520	5.520	0.000	0.000	0.000	0.000
143	A	167	ALA	0	0.025	0.027	9.265	0.240	0.240	0.000	0.000	0.000	0.000
144	A	168	PRO	0	0.052	0.021	11.522	1.518	1.518	0.000	0.000	0.000	0.000
145	A	169	ALA	0	0.011	0.002	12.832	-1.192	-1.192	0.000	0.000	0.000	0.000
146	A	170	GLN	0	0.043	0.008	14.221	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.919	1.011	10.533	-27.910	-27.910	0.000	0.000	0.000	0.000

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