FMO DATABASE

FMODB ID: 1767Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1200187.582374
FMO2-HF: Nuclear repulsion	1146452.235854
FMO2-HF: Total energy	-53735.34652
FMO2-MP2: Total energy	-53890.390527

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.
-103.08	-95.098	9.943	-8.347	-9.577	0.07

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 : -0.876 / q_NPA : -0.948

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	-0.009	-0.014	1.916	-30.203	-27.467	8.063	-5.163	-5.636	0.060
4	A	28	THR	0	0.028	0.016	2.144	-22.197	-17.584	1.872	-2.948	-3.537	0.010
5	A	29	VAL	0	0.008	0.013	3.391	-8.367	-7.734	0.008	-0.236	-0.404	0.000
6	A	30	ARG	1	0.861	0.910	5.543	-42.551	-42.551	0.000	0.000	0.000	0.000
7	A	31	THR	0	0.034	0.014	7.092	-4.858	-4.858	0.000	0.000	0.000	0.000
8	A	32	ARG	1	0.965	0.999	7.060	-31.614	-31.614	0.000	0.000	0.000	0.000
9	A	33	VAL	0	0.006	0.005	9.457	-2.605	-2.605	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.073	-0.020	11.246	-2.483	-2.483	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.991	-0.992	12.258	19.670	19.670	0.000	0.000	0.000	0.000
12	A	36	GLY	0	-0.020	-0.023	13.579	-1.393	-1.393	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.009	-0.007	15.484	-1.144	-1.144	0.000	0.000	0.000	0.000
14	A	38	VAL	0	0.015	0.021	17.066	-1.036	-1.036	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.019	-0.016	18.540	-0.890	-0.890	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.003	-0.002	20.859	-0.679	-0.679	0.000	0.000	0.000	0.000
17	A	41	GLU	-1	-0.879	-0.923	22.229	12.936	12.936	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.001	-0.009	24.472	-0.506	-0.506	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.024	0.028	26.191	-0.451	-0.451	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.841	0.905	23.356	-13.562	-13.562	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.027	0.015	28.315	-0.350	-0.350	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.007	0.020	30.727	-0.311	-0.311	0.000	0.000	0.000	0.000
23	A	47	ILE	0	0.034	0.017	29.795	-0.288	-0.288	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.106	-0.075	32.542	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	49	THR	0	-0.098	-0.051	34.409	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	50	ASP	-1	-0.871	-0.935	36.247	8.114	8.114	0.000	0.000	0.000	0.000
27	A	51	GLY	0	-0.046	-0.014	36.041	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.005	-0.017	36.512	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.003	0.015	38.389	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	54	SER	0	-0.034	-0.042	41.598	-0.227	-0.227	0.000	0.000	0.000	0.000
31	A	55	THR	0	0.077	0.016	41.380	0.181	0.181	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.016	-0.010	41.248	0.127	0.127	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.844	-0.908	40.449	7.504	7.504	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.013	0.013	34.558	0.198	0.198	0.000	0.000	0.000	0.000
35	A	59	THR	0	0.016	0.005	36.606	0.213	0.213	0.000	0.000	0.000	0.000
36	A	60	ARG	1	0.928	0.975	37.798	-7.306	-7.306	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.029	0.004	34.526	0.088	0.088	0.000	0.000	0.000	0.000
38	A	62	THR	0	0.013	-0.002	32.793	0.342	0.342	0.000	0.000	0.000	0.000
39	A	63	THR	0	-0.071	-0.036	33.302	0.136	0.136	0.000	0.000	0.000	0.000
40	A	64	THR	0	-0.058	-0.029	34.838	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	65	TRP	0	0.025	-0.005	25.437	0.069	0.069	0.000	0.000	0.000	0.000
42	A	66	ASN	0	0.043	0.006	29.693	0.558	0.558	0.000	0.000	0.000	0.000
43	A	67	GLN	0	-0.009	0.015	30.529	0.024	0.024	0.000	0.000	0.000	0.000
44	A	68	GLN	0	-0.071	-0.034	28.454	-0.355	-0.355	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.029	-0.021	25.739	0.299	0.299	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.014	-0.015	27.610	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.014	-0.009	29.442	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.005	0.014	23.788	0.155	0.155	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.058	0.040	25.067	0.502	0.502	0.000	0.000	0.000	0.000
50	A	74	ALA	0	-0.042	-0.040	23.156	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	75	SER	0	-0.026	0.005	20.624	0.264	0.264	0.000	0.000	0.000	0.000
52	A	76	SER	0	0.020	-0.004	16.689	0.013	0.013	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.941	0.981	13.130	-18.733	-18.733	0.000	0.000	0.000	0.000
54	A	78	TYR	0	0.027	-0.007	10.634	0.694	0.694	0.000	0.000	0.000	0.000
55	A	79	VAL	0	-0.007	0.017	13.940	0.721	0.721	0.000	0.000	0.000	0.000
56	A	80	THR	0	-0.001	-0.005	16.839	-0.629	-0.629	0.000	0.000	0.000	0.000
57	A	81	SER	0	0.012	-0.005	19.519	-0.403	-0.403	0.000	0.000	0.000	0.000
58	A	82	VAL	0	0.013	0.020	20.893	0.662	0.662	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.014	0.007	23.150	-0.468	-0.468	0.000	0.000	0.000	0.000
60	A	84	MET	0	-0.021	0.005	26.353	0.161	0.161	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.855	-0.929	29.076	9.450	9.450	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.029	0.002	30.683	-0.255	-0.255	0.000	0.000	0.000	0.000
63	A	87	GLY	0	-0.040	-0.003	33.291	-0.305	-0.305	0.000	0.000	0.000	0.000
64	A	88	ASN	0	-0.032	-0.032	34.591	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	89	THR	0	0.031	0.001	32.285	0.003	0.003	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.029	0.014	31.993	0.037	0.037	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.020	-0.010	27.018	0.332	0.332	0.000	0.000	0.000	0.000
68	A	92	ILE	0	-0.019	0.002	23.643	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	93	THR	0	-0.002	0.003	22.003	0.482	0.482	0.000	0.000	0.000	0.000
70	A	94	ILE	0	-0.003	0.003	17.457	-0.236	-0.236	0.000	0.000	0.000	0.000
71	A	95	THR	0	0.017	0.007	18.334	0.549	0.549	0.000	0.000	0.000	0.000
72	A	96	TYR	0	-0.026	-0.041	13.150	-0.247	-0.247	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.009	-0.004	14.217	-0.480	-0.480	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.013	0.000	12.217	1.197	1.197	0.000	0.000	0.000	0.000
75	A	99	ASP	-1	-0.876	-0.940	10.803	18.837	18.837	0.000	0.000	0.000	0.000
76	A	100	GLN	0	-0.028	-0.012	11.069	1.295	1.295	0.000	0.000	0.000	0.000
77	A	101	VAL	0	-0.071	-0.036	8.245	1.464	1.464	0.000	0.000	0.000	0.000
78	A	102	GLY	0	-0.026	-0.004	6.342	3.195	3.195	0.000	0.000	0.000	0.000
79	A	103	LEU	0	-0.054	-0.024	7.326	1.936	1.936	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.038	0.009	9.985	-1.152	-1.152	0.000	0.000	0.000	0.000
81	A	105	THR	0	0.033	0.012	13.018	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	106	ALA	0	0.008	0.006	15.968	-0.351	-0.351	0.000	0.000	0.000	0.000
83	A	107	GLY	0	-0.032	-0.023	14.712	-0.445	-0.445	0.000	0.000	0.000	0.000
84	A	108	ASN	0	0.010	0.005	14.021	1.013	1.013	0.000	0.000	0.000	0.000
85	A	109	THR	0	0.042	0.018	15.232	-0.292	-0.292	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.019	-0.017	15.028	0.787	0.787	0.000	0.000	0.000	0.000
87	A	111	ILE	0	0.017	0.021	18.686	-0.540	-0.540	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.000	-0.004	21.528	0.300	0.300	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.015	-0.009	24.374	-0.578	-0.578	0.000	0.000	0.000	0.000
90	A	114	PRO	0	0.026	0.030	27.833	0.146	0.146	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.062	-0.058	29.059	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	116	ILE	0	0.014	0.009	33.038	0.107	0.107	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.034	-0.028	33.658	-0.308	-0.308	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.846	-0.929	36.505	7.815	7.815	0.000	0.000	0.000	0.000
95	A	119	GLY	0	-0.043	-0.018	38.617	-0.227	-0.227	0.000	0.000	0.000	0.000
96	A	120	ASN	0	-0.062	-0.035	39.348	0.105	0.105	0.000	0.000	0.000	0.000
97	A	121	THR	0	-0.027	-0.009	37.805	0.092	0.092	0.000	0.000	0.000	0.000
98	A	122	ARG	1	0.827	0.905	29.697	-10.364	-10.364	0.000	0.000	0.000	0.000
99	A	123	THR	0	0.007	0.011	35.741	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	124	ALA	0	0.016	0.014	34.041	0.143	0.143	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.033	0.004	33.760	-0.299	-0.299	0.000	0.000	0.000	0.000
102	A	126	ALA	0	0.035	0.016	35.562	-0.249	-0.249	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.035	-0.013	37.421	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	128	ALA	0	0.002	0.001	38.750	-0.224	-0.224	0.000	0.000	0.000	0.000
105	A	129	VAL	0	0.018	0.013	38.526	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.042	-0.012	41.322	-0.200	-0.200	0.000	0.000	0.000	0.000
107	A	131	ALA	0	-0.030	-0.010	43.539	-0.196	-0.196	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.020	0.003	44.550	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	133	THR	0	-0.068	-0.029	41.576	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.940	0.961	41.430	-6.969	-6.969	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.055	0.015	39.412	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	136	THR	0	-0.002	0.015	34.786	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	137	ILE	0	-0.028	-0.011	30.933	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.811	-0.860	29.670	10.357	10.357	0.000	0.000	0.000	0.000
115	A	139	TRP	0	0.000	-0.028	25.742	0.051	0.051	0.000	0.000	0.000	0.000
116	A	140	ALA	0	-0.002	0.016	24.825	0.359	0.359	0.000	0.000	0.000	0.000
117	A	141	CYS	0	-0.068	-0.029	15.910	-0.861	-0.861	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.028	-0.019	20.488	0.315	0.315	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.011	0.002	16.330	0.413	0.413	0.000	0.000	0.000	0.000
120	A	144	ALA	0	-0.034	-0.016	16.934	-0.775	-0.775	0.000	0.000	0.000	0.000
121	A	145	SER	0	-0.022	-0.007	17.288	-0.349	-0.349	0.000	0.000	0.000	0.000
122	A	146	ASN	0	0.045	0.002	19.426	0.624	0.624	0.000	0.000	0.000	0.000
123	A	147	ALA	0	-0.003	-0.004	19.350	-0.445	-0.445	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.021	-0.021	18.202	-0.527	-0.527	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.048	0.031	21.176	-0.561	-0.561	0.000	0.000	0.000	0.000
126	A	150	THR	0	0.023	0.006	23.886	-0.644	-0.644	0.000	0.000	0.000	0.000
127	A	151	ALA	0	-0.026	-0.004	23.837	-0.476	-0.476	0.000	0.000	0.000	0.000
128	A	152	GLN	0	-0.044	-0.035	23.345	-0.354	-0.354	0.000	0.000	0.000	0.000
129	A	153	GLY	0	0.029	0.026	26.780	-0.385	-0.385	0.000	0.000	0.000	0.000
130	A	154	PHE	0	-0.066	-0.020	26.308	-0.394	-0.394	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.024	-0.023	29.001	0.167	0.167	0.000	0.000	0.000	0.000
132	A	156	GLY	0	0.035	0.020	30.691	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	157	MET	0	-0.060	0.022	26.051	-0.208	-0.208	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.023	0.011	26.678	0.093	0.093	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.005	0.004	22.662	0.339	0.339	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.038	0.031	20.036	-0.317	-0.317	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.020	-0.018	18.125	0.148	0.148	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.015	-0.002	11.986	0.645	0.645	0.000	0.000	0.000	0.000
139	A	163	PRO	0	0.018	0.002	11.597	-0.504	-0.504	0.000	0.000	0.000	0.000
140	A	164	GLN	0	0.083	0.040	12.500	1.167	1.167	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.933	-0.966	8.407	27.425	27.425	0.000	0.000	0.000	0.000
142	A	166	PHE	0	0.034	0.014	5.454	5.110	5.110	0.000	0.000	0.000	0.000
143	A	167	ALA	0	0.032	0.032	9.330	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	168	PRO	0	0.046	0.027	11.587	1.582	1.582	0.000	0.000	0.000	0.000
145	A	169	ALA	0	0.033	0.008	12.889	-0.977	-0.977	0.000	0.000	0.000	0.000
146	A	170	GLN	0	0.040	0.008	14.282	-0.110	-0.110	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.902	0.994	10.313	-26.806	-26.806	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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