FMO DATABASE

FMODB ID: 8J11Y

Calculation Name: 2Z99-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z99

Chain ID: A

ChEMBL ID:

UniProt ID: O33209

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1219814.516649
FMO2-HF: Nuclear repulsion	1159147.482715
FMO2-HF: Total energy	-60667.033934
FMO2-MP2: Total energy	-60846.30531

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:20:ACE )

Summations of interaction energy for fragment #1(A:20:ACE )

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.
-0.263	0.561	-0.005	-0.359	-0.46	-0.001

Interaction energy analysis for fragmet #1(A:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.021

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	22	GLU	-1	-0.868	-0.937	3.845	0.413	1.237	-0.005	-0.359	-0.460	-0.001
4	A	23	LEU	0	-0.010	0.013	6.801	0.050	0.050	0.000	0.000	0.000	0.000
5	A	24	ASP	-1	-0.823	-0.899	10.515	-0.217	-0.217	0.000	0.000	0.000	0.000
6	A	25	ALA	0	-0.045	-0.050	13.212	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	26	ASP	-1	-0.903	-0.956	16.638	-0.185	-0.185	0.000	0.000	0.000	0.000
8	A	27	GLU	-1	-0.868	-0.919	12.788	-0.460	-0.460	0.000	0.000	0.000	0.000
9	A	28	LEU	0	-0.008	-0.002	13.983	0.014	0.014	0.000	0.000	0.000	0.000
10	A	29	LYS	1	0.893	0.934	15.387	0.179	0.179	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.897	0.945	16.791	0.314	0.314	0.000	0.000	0.000	0.000
12	A	31	VAL	0	0.035	0.021	13.482	0.026	0.026	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.013	-0.021	16.937	0.034	0.034	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.969	-0.978	19.256	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	34	ALA	0	-0.022	-0.010	19.328	0.017	0.017	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.018	-0.019	16.475	0.020	0.020	0.000	0.000	0.000	0.000
17	A	36	LEU	0	-0.045	-0.028	21.029	0.021	0.021	0.000	0.000	0.000	0.000
18	A	37	LEU	0	-0.059	-0.024	23.971	0.015	0.015	0.000	0.000	0.000	0.000
19	A	38	VAL	0	-0.031	-0.017	23.174	0.010	0.010	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.058	-0.003	24.090	0.007	0.007	0.000	0.000	0.000	0.000
21	A	40	ASP	-1	-0.895	-0.950	26.644	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	41	THR	0	-0.079	-0.050	28.667	0.008	0.008	0.000	0.000	0.000	0.000
23	A	42	PRO	0	-0.065	-0.023	28.009	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	VAL	0	0.072	0.057	22.838	0.001	0.001	0.000	0.000	0.000	0.000
25	A	44	THR	0	0.018	0.030	22.193	0.004	0.004	0.000	0.000	0.000	0.000
26	A	45	ALA	0	0.068	0.018	21.025	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	46	ASP	-1	-0.854	-0.937	18.915	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	47	ALA	0	-0.001	0.001	17.867	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.003	0.004	17.517	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	49	ALA	0	-0.033	-0.020	15.169	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	50	ALA	0	0.012	-0.008	13.442	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.037	-0.014	12.842	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	52	THR	0	-0.066	-0.035	11.931	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	53	GLU	-1	-0.927	-0.955	7.376	-0.688	-0.688	0.000	0.000	0.000	0.000
35	A	54	GLN	0	-0.074	-0.028	8.773	0.114	0.114	0.000	0.000	0.000	0.000
36	A	55	PRO	0	-0.007	-0.011	11.567	0.046	0.046	0.000	0.000	0.000	0.000
37	A	56	VAL	0	0.112	0.034	14.415	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	57	TYR	0	-0.020	-0.008	15.505	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	58	ARG	1	0.894	0.964	12.526	0.257	0.257	0.000	0.000	0.000	0.000
40	A	59	VAL	0	0.025	0.018	15.880	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	60	ALA	0	-0.011	-0.014	18.283	0.002	0.002	0.000	0.000	0.000	0.000
42	A	61	ALA	0	0.006	0.002	20.810	0.002	0.002	0.000	0.000	0.000	0.000
43	A	62	LYS	1	0.892	0.962	18.061	0.166	0.166	0.000	0.000	0.000	0.000
44	A	63	LEU	0	0.032	0.009	21.253	0.000	0.000	0.000	0.000	0.000	0.000
45	A	64	GLN	0	0.045	0.011	23.460	0.004	0.004	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.003	0.036	22.797	0.003	0.003	0.000	0.000	0.000	0.000
47	A	66	MET	0	-0.032	-0.019	22.196	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	67	ALA	0	-0.017	-0.012	25.727	0.004	0.004	0.000	0.000	0.000	0.000
49	A	68	ASP	-1	-0.882	-0.947	28.603	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.900	-0.963	25.304	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.078	-0.032	28.134	0.005	0.005	0.000	0.000	0.000	0.000
52	A	71	THR	0	-0.071	-0.052	31.436	0.005	0.005	0.000	0.000	0.000	0.000
53	A	72	GLY	0	0.023	0.036	33.094	0.005	0.005	0.000	0.000	0.000	0.000
54	A	73	ARG	1	0.889	0.945	30.092	0.092	0.092	0.000	0.000	0.000	0.000
55	A	74	ASP	-1	-0.858	-0.917	35.524	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.027	-0.010	32.463	0.001	0.001	0.000	0.000	0.000	0.000
57	A	76	GLY	0	0.054	0.028	35.236	0.004	0.004	0.000	0.000	0.000	0.000
58	A	77	ILE	0	-0.020	-0.012	30.105	0.003	0.003	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.884	-0.967	32.812	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	79	LEU	0	-0.012	0.019	25.309	0.000	0.000	0.000	0.000	0.000	0.000
61	A	80	ARG	1	0.935	0.961	29.907	0.060	0.060	0.000	0.000	0.000	0.000
62	A	81	HIS	0	-0.014	-0.007	27.444	0.000	0.000	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.015	-0.019	30.185	0.007	0.007	0.000	0.000	0.000	0.000
64	A	83	SER	0	0.018	0.020	30.421	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.915	-0.970	30.477	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	85	GLY	0	-0.035	-0.026	27.059	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	86	TRP	0	-0.040	-0.023	24.612	0.001	0.001	0.000	0.000	0.000	0.000
68	A	87	ARG	1	1.007	0.999	26.810	0.066	0.066	0.000	0.000	0.000	0.000
69	A	88	MET	0	0.010	0.019	26.134	0.006	0.006	0.000	0.000	0.000	0.000
70	A	89	TYR	0	-0.024	-0.015	29.989	0.004	0.004	0.000	0.000	0.000	0.000
71	A	90	THR	0	0.035	0.024	33.798	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	91	ARG	1	0.837	0.928	33.625	0.068	0.068	0.000	0.000	0.000	0.000
73	A	92	ALA	0	0.065	0.017	37.995	0.002	0.002	0.000	0.000	0.000	0.000
74	A	93	ARG	1	0.892	0.932	41.388	0.048	0.048	0.000	0.000	0.000	0.000
75	A	94	PHE	0	-0.015	-0.008	39.004	0.002	0.002	0.000	0.000	0.000	0.000
76	A	95	ALA	0	0.042	0.026	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	96	PRO	0	0.006	0.000	43.919	0.000	0.000	0.000	0.000	0.000	0.000
78	A	97	TYR	0	-0.026	-0.018	43.546	0.001	0.001	0.000	0.000	0.000	0.000
79	A	98	VAL	0	0.000	0.006	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	99	GLU	-1	-0.925	-0.976	43.178	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	100	LYS	1	0.931	0.963	46.426	0.038	0.038	0.000	0.000	0.000	0.000
82	A	101	LEU	0	0.027	0.031	41.905	0.000	0.000	0.000	0.000	0.000	0.000
83	A	102	LEU	0	0.000	-0.001	41.272	0.000	0.000	0.000	0.000	0.000	0.000
84	A	103	LEU	0	0.043	0.021	45.211	0.001	0.001	0.000	0.000	0.000	0.000
85	A	104	ASP	-1	-0.959	-0.954	48.002	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	105	GLY	0	-0.075	-0.044	47.326	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	106	ALA	0	-0.070	-0.032	48.333	0.001	0.001	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.870	0.936	50.822	0.030	0.030	0.000	0.000	0.000	0.000
89	A	108	THR	0	0.091	0.057	50.927	0.000	0.000	0.000	0.000	0.000	0.000
90	A	109	LYS	1	1.009	1.006	53.084	0.033	0.033	0.000	0.000	0.000	0.000
91	A	110	LEU	0	-0.032	-0.012	55.151	0.001	0.001	0.000	0.000	0.000	0.000
92	A	111	THR	0	0.073	0.022	58.304	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	ARG	1	1.049	1.011	59.663	0.028	0.028	0.000	0.000	0.000	0.000
94	A	113	ALA	0	0.027	0.018	62.563	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	ALA	0	0.029	-0.007	62.429	0.001	0.001	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.013	0.005	60.526	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.894	-0.942	64.804	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	117	THR	0	-0.064	-0.042	67.232	0.001	0.001	0.000	0.000	0.000	0.000
99	A	118	LEU	0	-0.014	0.006	64.685	0.001	0.001	0.000	0.000	0.000	0.000
100	A	119	ALA	0	0.048	0.018	68.376	0.001	0.001	0.000	0.000	0.000	0.000
101	A	120	VAL	0	-0.054	-0.019	70.246	0.001	0.001	0.000	0.000	0.000	0.000
102	A	121	VAL	0	0.006	0.000	71.431	0.001	0.001	0.000	0.000	0.000	0.000
103	A	122	ALA	0	0.005	0.004	70.528	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	TYR	0	-0.040	-0.027	71.143	0.000	0.000	0.000	0.000	0.000	0.000
105	A	124	ARG	1	0.880	0.950	75.435	0.017	0.017	0.000	0.000	0.000	0.000
106	A	125	GLN	0	0.086	0.043	73.662	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	PRO	0	0.033	0.025	76.887	0.000	0.000	0.000	0.000	0.000	0.000
108	A	127	VAL	0	-0.049	-0.004	75.884	0.000	0.000	0.000	0.000	0.000	0.000
109	A	128	THR	0	0.081	0.045	77.620	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	ARG	1	1.003	0.979	71.514	0.017	0.017	0.000	0.000	0.000	0.000
111	A	130	ALA	0	0.015	0.015	76.340	0.000	0.000	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.981	0.990	79.208	0.015	0.015	0.000	0.000	0.000	0.000
113	A	132	VAL	0	0.015	0.012	72.629	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	SER	0	-0.062	-0.050	74.591	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.015	0.007	75.640	0.000	0.000	0.000	0.000	0.000	0.000
116	A	135	VAL	0	-0.052	-0.026	75.461	0.000	0.000	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.889	0.948	68.038	0.020	0.020	0.000	0.000	0.000	0.000
118	A	137	GLY	0	0.029	0.037	73.618	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	VAL	0	-0.019	-0.014	70.359	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	ASN	0	0.009	0.014	70.864	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	VAL	0	0.023	-0.005	69.632	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	141	ASP	-1	-0.841	-0.913	69.407	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	142	ALA	0	-0.023	-0.010	64.164	0.000	0.000	0.000	0.000	0.000	0.000
124	A	143	VAL	0	0.020	0.010	64.438	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	MET	0	0.014	0.008	65.772	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	ARG	1	1.013	1.012	63.002	0.021	0.021	0.000	0.000	0.000	0.000
127	A	146	THR	0	-0.036	-0.027	61.097	0.000	0.000	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.022	-0.009	62.943	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	LEU	0	0.024	0.030	64.971	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ALA	0	0.010	0.012	61.668	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	ARG	1	0.735	0.848	56.602	0.029	0.029	0.000	0.000	0.000	0.000
132	A	151	GLY	0	0.076	0.046	61.644	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.075	-0.013	61.623	0.000	0.000	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.022	-0.017	65.650	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	THR	0	0.011	-0.010	68.657	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	155	GLU	-1	-0.933	-0.962	71.278	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	156	VAL	0	-0.025	0.000	74.639	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	GLY	0	0.051	-0.002	77.373	0.000	0.000	0.000	0.000	0.000	0.000
139	A	158	THR	0	-0.089	-0.041	80.204	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	ASP	-1	-0.873	-0.918	82.718	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	160	ALA	0	0.007	0.002	85.161	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.896	-0.936	88.664	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	162	THR	0	-0.112	-0.075	85.621	0.000	0.000	0.000	0.000	0.000	0.000
144	A	163	GLY	0	0.018	0.011	85.812	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	ALA	0	-0.065	-0.027	81.265	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	VAL	0	0.005	-0.007	76.619	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	THR	0	-0.026	-0.005	78.918	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	PHE	0	-0.027	-0.029	72.379	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	ALA	0	0.051	0.021	73.792	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	THR	0	-0.043	-0.023	69.742	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.030	-0.036	66.637	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	GLU	-1	-0.840	-0.933	68.221	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.041	0.019	61.242	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.059	-0.046	63.996	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	174	LEU	0	0.014	0.001	65.454	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	175	GLU	-1	-0.892	-0.938	62.411	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	176	ARG	1	0.842	0.912	57.094	0.029	0.029	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.115	-0.006	60.839	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	GLY	0	0.014	-0.012	62.669	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.064	-0.028	64.245	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	THR	0	0.052	0.017	66.514	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	NME	0	0.003	0.017	69.273	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:20:ACE )