FMO DATABASE

FMODB ID: 14KZZ

Calculation Name: 2Z99-A-Xray372

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: 2023-06-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1213786.66367
FMO2-HF: Nuclear repulsion	1153288.400752
FMO2-HF: Total energy	-60498.262918
FMO2-MP2: Total energy	-60676.672

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:21:ALA)

Summations of interaction energy for fragment #1(A:21:ALA)

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.
-0.661	1.545	-0.015	-1.11	-1.081	0.005

Interaction energy analysis for fragmet #1(A:21:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.006

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	23	LEU	0	-0.017	-0.003	3.880	0.046	2.015	-0.015	-1.065	-0.890	0.005
4	A	24	ASP	-1	-0.807	-0.900	6.707	-0.520	-0.520	0.000	0.000	0.000	0.000
5	A	25	ALA	0	-0.002	-0.008	10.025	0.026	0.026	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.855	-0.915	13.287	-0.208	-0.208	0.000	0.000	0.000	0.000
7	A	27	GLU	-1	-0.850	-0.922	8.871	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.036	-0.009	8.928	0.053	0.053	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.807	0.890	10.633	0.303	0.303	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.805	0.878	12.539	0.238	0.238	0.000	0.000	0.000	0.000
11	A	31	VAL	0	-0.001	0.003	8.339	0.069	0.069	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.010	-0.001	11.745	0.045	0.045	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.853	-0.928	14.346	-0.166	-0.166	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.041	-0.014	14.112	0.033	0.033	0.000	0.000	0.000	0.000
15	A	35	LEU	0	0.002	-0.010	11.678	0.029	0.029	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.024	-0.022	15.987	0.022	0.022	0.000	0.000	0.000	0.000
17	A	37	LEU	0	-0.053	-0.012	19.082	0.018	0.018	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.050	-0.023	17.842	0.020	0.020	0.000	0.000	0.000	0.000
19	A	39	ILE	0	-0.036	0.002	19.783	0.007	0.007	0.000	0.000	0.000	0.000
20	A	40	ASP	-1	-0.857	-0.931	22.562	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.053	-0.024	24.419	0.009	0.009	0.000	0.000	0.000	0.000
22	A	42	PRO	0	-0.032	-0.016	24.118	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	43	VAL	0	0.027	0.026	18.772	0.006	0.006	0.000	0.000	0.000	0.000
24	A	44	THR	0	0.021	-0.005	19.442	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.025	0.009	17.767	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.835	-0.918	15.948	-0.438	-0.438	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.021	-0.003	15.001	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	48	LEU	0	0.004	0.004	14.246	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.015	-0.012	11.782	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.009	-0.001	10.313	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.037	-0.016	9.979	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	52	THR	0	-0.041	-0.029	7.450	0.146	0.146	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.955	-0.957	4.135	-2.250	-2.013	0.000	-0.045	-0.191	0.000
34	A	54	GLN	0	-0.032	-0.027	6.188	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	55	PRO	0	0.000	-0.011	8.911	0.272	0.272	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.071	0.023	12.203	0.035	0.035	0.000	0.000	0.000	0.000
37	A	57	TYR	0	0.006	0.002	14.657	0.030	0.030	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.816	0.902	9.009	1.668	1.668	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.049	0.029	12.325	0.045	0.045	0.000	0.000	0.000	0.000
40	A	60	ALA	0	0.009	0.000	14.791	0.066	0.066	0.000	0.000	0.000	0.000
41	A	61	ALA	0	-0.012	-0.004	17.890	0.046	0.046	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.824	0.914	14.590	0.439	0.439	0.000	0.000	0.000	0.000
43	A	63	LEU	0	0.019	0.013	17.179	0.045	0.045	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.020	-0.027	19.312	0.036	0.036	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.005	0.001	19.778	0.021	0.021	0.000	0.000	0.000	0.000
46	A	66	MET	0	0.006	0.009	17.283	0.009	0.009	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.016	0.003	21.491	0.028	0.028	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.862	-0.924	24.819	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.857	-0.938	20.592	-0.262	-0.262	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.082	-0.030	23.719	0.022	0.022	0.000	0.000	0.000	0.000
51	A	71	THR	0	-0.003	-0.023	26.806	0.019	0.019	0.000	0.000	0.000	0.000
52	A	72	GLY	0	-0.020	0.001	28.928	0.010	0.010	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.880	0.944	25.263	0.132	0.132	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.849	-0.918	31.278	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.043	-0.013	28.101	0.011	0.011	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.023	0.005	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.010	0.005	25.231	0.002	0.002	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.756	-0.874	27.878	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	79	LEU	0	0.008	0.020	20.832	0.006	0.006	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.832	0.901	25.135	0.124	0.124	0.000	0.000	0.000	0.000
61	A	81	HIS	0	-0.038	-0.020	24.780	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	82	THR	0	-0.052	-0.034	26.582	0.014	0.014	0.000	0.000	0.000	0.000
63	A	83	SER	0	-0.001	-0.009	27.311	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.846	-0.917	27.055	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	85	GLY	0	-0.020	-0.005	23.357	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	86	TRP	0	0.020	-0.001	21.006	0.014	0.014	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.871	0.924	22.647	0.114	0.114	0.000	0.000	0.000	0.000
68	A	88	MET	0	0.014	0.017	21.717	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.001	0.000	25.237	0.010	0.010	0.000	0.000	0.000	0.000
70	A	90	THR	0	0.037	0.012	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	ARG	1	0.820	0.910	29.265	0.119	0.119	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.037	0.001	33.218	0.007	0.007	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.887	0.935	36.591	0.076	0.076	0.000	0.000	0.000	0.000
74	A	94	PHE	0	-0.011	-0.002	34.530	0.005	0.005	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.039	0.020	37.659	0.004	0.004	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.023	0.006	38.667	0.003	0.003	0.000	0.000	0.000	0.000
77	A	97	TYR	0	0.014	0.010	38.425	0.003	0.003	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.001	0.001	35.374	0.003	0.003	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.883	-0.947	38.198	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	100	LYS	1	0.834	0.919	41.558	0.043	0.043	0.000	0.000	0.000	0.000
81	A	101	LEU	0	0.029	0.026	36.159	0.003	0.003	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.010	0.011	36.518	0.003	0.003	0.000	0.000	0.000	0.000
83	A	103	LEU	0	-0.029	-0.020	40.481	0.003	0.003	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.942	-0.973	43.423	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	105	GLY	0	-0.030	-0.007	42.231	0.003	0.003	0.000	0.000	0.000	0.000
86	A	106	ALA	0	-0.049	-0.021	43.247	0.002	0.002	0.000	0.000	0.000	0.000
87	A	107	ARG	1	0.838	0.908	45.717	0.020	0.020	0.000	0.000	0.000	0.000
88	A	108	THR	0	0.097	0.054	45.852	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.977	0.999	48.064	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	LEU	0	0.005	0.012	50.147	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	THR	0	0.068	0.019	53.405	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	ARG	1	0.990	0.989	55.091	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.066	0.039	57.874	0.000	0.000	0.000	0.000	0.000	0.000
94	A	114	ALA	0	0.008	0.003	57.573	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	115	LEU	0	0.021	0.001	55.938	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.843	-0.907	60.159	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	THR	0	0.008	0.004	63.104	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.003	0.004	59.594	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.029	0.018	63.514	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.056	-0.027	65.504	0.000	0.000	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.002	-0.002	66.525	0.000	0.000	0.000	0.000	0.000	0.000
102	A	122	ALA	0	0.021	0.005	65.625	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.040	-0.029	66.372	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.893	0.946	70.592	0.002	0.002	0.000	0.000	0.000	0.000
105	A	125	GLN	0	0.031	0.024	68.425	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	PRO	0	0.044	0.031	71.903	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.054	-0.002	70.974	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	THR	0	0.083	0.042	72.512	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.879	0.911	66.744	0.008	0.008	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.013	0.013	71.357	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	ARG	1	0.956	0.986	74.208	0.005	0.005	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.002	-0.006	67.793	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.046	-0.048	69.754	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.018	0.005	70.788	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.055	-0.028	70.937	0.001	0.001	0.000	0.000	0.000	0.000
116	A	136	ARG	1	0.794	0.878	63.100	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	GLY	0	0.019	0.029	68.844	0.001	0.001	0.000	0.000	0.000	0.000
118	A	138	VAL	0	-0.014	-0.001	65.708	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ASN	0	0.001	0.009	66.293	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.055	0.019	64.832	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.768	-0.856	64.369	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.023	-0.013	59.485	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	VAL	0	0.012	0.018	59.885	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	MET	0	0.024	0.016	61.039	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	ARG	1	0.987	0.998	59.277	0.009	0.009	0.000	0.000	0.000	0.000
126	A	146	THR	0	-0.033	-0.033	56.163	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.007	-0.011	57.664	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	148	LEU	0	0.009	0.026	59.863	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.002	0.011	56.856	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.812	0.887	51.234	0.010	0.010	0.000	0.000	0.000	0.000
131	A	151	GLY	0	0.065	0.051	56.365	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.062	-0.012	56.559	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	ILE	0	-0.021	-0.019	60.496	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	THR	0	0.003	-0.013	63.557	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.882	-0.944	66.334	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.026	-0.008	69.718	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	157	GLY	0	0.035	0.017	72.461	0.000	0.000	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.036	-0.018	75.327	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.881	-0.931	78.030	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.004	-0.002	80.005	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.905	-0.944	83.477	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	162	THR	0	-0.074	-0.066	80.950	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.004	0.018	81.086	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	ALA	0	-0.042	-0.016	76.719	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	VAL	0	0.015	0.002	72.012	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	THR	0	-0.017	-0.029	73.671	0.001	0.001	0.000	0.000	0.000	0.000
147	A	167	PHE	0	-0.045	-0.032	67.423	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	ALA	0	0.036	0.030	68.846	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.031	-0.023	64.706	0.000	0.000	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.027	-0.031	61.501	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLU	-1	-0.829	-0.933	63.009	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	172	LEU	0	0.023	0.018	55.838	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	PHE	0	-0.051	-0.043	58.575	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.004	0.004	60.121	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	GLU	-1	-0.884	-0.942	57.220	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.819	0.897	52.941	0.016	0.016	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.111	-0.023	55.991	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	GLY	0	0.011	-0.006	58.181	0.001	0.001	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.047	-0.023	59.095	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.026	0.023	61.472	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:21:ALA)