FMO DATABASE

FMODB ID: Z233N

Calculation Name: 2A90-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A90

Chain ID: A

ChEMBL ID:

UniProt ID: Q23985

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	164
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1612978.5676
FMO2-HF: Nuclear repulsion	1548577.278783
FMO2-HF: Total energy	-64401.288816
FMO2-MP2: Total energy	-64589.952418

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:42:ACE )

Summations of interaction energy for fragment #1(A:42: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.
-0.297	1.508	-0.003	-0.91	-0.893	-0.003

Interaction energy analysis for fragmet #1(A:42:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	44	HIS	0	0.027	0.020	3.832	-0.448	1.357	-0.003	-0.910	-0.893	-0.003
4	A	45	ALA	0	-0.026	-0.001	5.353	0.373	0.373	0.000	0.000	0.000	0.000
5	A	46	VAL	0	-0.009	-0.001	8.053	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	47	SER	0	-0.091	-0.072	11.518	0.007	0.007	0.000	0.000	0.000	0.000
7	A	48	VAL	0	0.032	0.000	14.472	0.016	0.016	0.000	0.000	0.000	0.000
8	A	49	TRP	0	0.027	-0.003	17.166	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	50	GLU	-1	-0.804	-0.903	19.141	0.043	0.043	0.000	0.000	0.000	0.000
10	A	51	PHE	0	0.033	0.014	22.636	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	52	GLU	-1	-0.882	-0.937	26.231	0.006	0.006	0.000	0.000	0.000	0.000
12	A	53	SER	0	0.017	-0.010	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	54	ARG	1	0.920	0.945	30.224	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	55	GLY	0	0.049	0.037	29.992	0.002	0.002	0.000	0.000	0.000	0.000
15	A	56	LYS	1	0.910	0.970	26.883	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	57	TRP	0	0.055	0.042	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	58	LEU	0	-0.010	-0.015	23.274	0.011	0.011	0.000	0.000	0.000	0.000
18	A	59	PRO	0	-0.013	0.001	20.652	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	60	TYR	0	0.094	0.059	22.330	0.001	0.001	0.000	0.000	0.000	0.000
20	A	61	SER	0	0.068	0.042	22.107	0.006	0.006	0.000	0.000	0.000	0.000
21	A	62	PRO	0	0.051	0.023	19.984	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	63	ALA	0	0.025	0.016	21.186	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	64	VAL	0	0.090	0.049	23.989	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	65	SER	0	-0.018	-0.020	19.432	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	66	GLN	0	-0.048	-0.041	18.372	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	67	HIS	0	-0.043	-0.014	21.083	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	68	LEU	0	0.036	0.018	22.621	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.760	-0.805	17.150	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	70	ARG	1	0.979	0.980	20.430	0.038	0.038	0.000	0.000	0.000	0.000
30	A	71	ALA	0	0.039	0.028	22.497	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	72	HIS	0	0.023	0.020	19.653	0.006	0.006	0.000	0.000	0.000	0.000
32	A	73	ALA	0	-0.038	-0.017	20.028	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.888	0.938	21.553	0.067	0.067	0.000	0.000	0.000	0.000
34	A	75	LYS	1	0.889	0.946	22.909	0.146	0.146	0.000	0.000	0.000	0.000
35	A	76	LEU	0	0.005	0.009	26.058	0.007	0.007	0.000	0.000	0.000	0.000
36	A	77	THR	0	-0.050	-0.028	27.563	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	78	ARG	1	0.945	0.972	29.986	0.038	0.038	0.000	0.000	0.000	0.000
38	A	79	VAL	0	-0.002	0.010	27.227	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	80	MET	0	0.056	0.055	30.588	0.003	0.003	0.000	0.000	0.000	0.000
40	A	81	LEU	0	-0.018	-0.032	27.953	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	82	SER	0	0.067	0.042	30.735	0.002	0.002	0.000	0.000	0.000	0.000
42	A	83	ASP	-1	-0.963	-0.980	30.874	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	84	ALA	0	-0.122	-0.063	27.167	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	85	ASP	-1	-0.884	-0.940	29.302	0.013	0.013	0.000	0.000	0.000	0.000
45	A	86	PRO	0	0.004	0.001	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	87	SER	0	-0.052	-0.021	33.529	0.000	0.000	0.000	0.000	0.000	0.000
47	A	88	LEU	0	-0.044	-0.005	30.016	0.000	0.000	0.000	0.000	0.000	0.000
48	A	89	GLU	-1	-0.932	-0.990	34.251	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	90	GLN	0	-0.012	-0.016	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	91	TYR	-1	-0.926	-0.952	32.036	0.001	0.001	0.000	0.000	0.000	0.000
51	A	92	TYR	0	0.016	-0.009	33.179	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	93	VAL	0	0.000	0.001	26.946	0.001	0.001	0.000	0.000	0.000	0.000
53	A	94	ASN	0	0.001	0.021	30.351	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	95	VAL	0	0.046	-0.016	24.901	0.000	0.000	0.000	0.000	0.000	0.000
55	A	96	ARG	1	0.846	0.916	26.346	0.069	0.069	0.000	0.000	0.000	0.000
56	A	97	THR	0	0.034	0.011	28.692	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	98	MET	0	-0.082	-0.009	22.629	0.001	0.001	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.010	0.007	27.488	0.005	0.005	0.000	0.000	0.000	0.000
59	A	100	GLN	0	0.001	-0.029	29.460	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	101	GLU	-1	-0.968	-0.988	31.538	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	102	SER	0	-0.091	-0.041	34.990	0.000	0.000	0.000	0.000	0.000	0.000
62	A	103	NME	0	0.047	0.037	36.969	0.000	0.000	0.000	0.000	0.000	0.000
63	A	111	ACE	0	0.045	-0.035	34.534	0.000	0.000	0.000	0.000	0.000	0.000
64	A	112	LEU	0	-0.016	0.011	35.370	0.000	0.000	0.000	0.000	0.000	0.000
65	A	113	THR	0	0.020	0.020	34.706	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	114	ILE	0	-0.108	-0.016	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	115	GLY	0	0.135	0.083	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	116	VAL	0	-0.021	-0.027	24.691	0.005	0.005	0.000	0.000	0.000	0.000
69	A	117	ARG	1	0.813	0.882	20.114	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	118	ARG	1	0.846	0.908	16.022	0.162	0.162	0.000	0.000	0.000	0.000
71	A	119	MET	0	-0.020	-0.005	15.681	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	120	PHE	0	-0.024	-0.020	10.598	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	121	TYR	0	0.012	0.006	11.113	0.033	0.033	0.000	0.000	0.000	0.000
74	A	122	ALA	0	0.055	0.029	6.727	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	123	PRO	0	0.032	0.030	5.586	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	124	SER	0	0.033	0.017	7.996	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	125	SER	0	-0.021	-0.031	9.857	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	126	PRO	0	0.033	0.004	12.392	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	ALA	0	0.044	0.012	14.168	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	128	GLY	0	-0.043	-0.017	11.397	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.895	0.955	12.412	-0.332	-0.332	0.000	0.000	0.000	0.000
82	A	130	GLY	0	0.012	0.034	14.158	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	131	THR	0	-0.096	-0.062	17.537	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	132	LYS	1	0.860	0.946	18.906	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	133	TRP	0	0.010	0.001	20.715	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	134	GLU	-1	-0.837	-0.940	23.821	0.054	0.054	0.000	0.000	0.000	0.000
87	A	135	TRP	0	0.006	-0.005	27.064	0.000	0.000	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.021	-0.022	30.472	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	137	GLY	0	0.037	0.007	33.949	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	138	GLY	0	-0.078	-0.043	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	SER	0	0.009	0.012	40.032	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	140	ALA	0	-0.026	-0.010	40.024	0.001	0.001	0.000	0.000	0.000	0.000
93	A	141	ASP	-1	-0.880	-0.915	38.988	0.046	0.046	0.000	0.000	0.000	0.000
94	A	142	SER	0	-0.084	-0.036	38.682	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	143	ASN	0	0.057	-0.007	35.960	0.003	0.003	0.000	0.000	0.000	0.000
96	A	144	ASN	0	-0.034	-0.038	35.369	0.001	0.001	0.000	0.000	0.000	0.000
97	A	145	ASP	-1	-0.731	-0.808	34.894	0.028	0.028	0.000	0.000	0.000	0.000
98	A	146	TRP	0	-0.033	-0.013	30.190	0.004	0.004	0.000	0.000	0.000	0.000
99	A	147	ARG	1	0.822	0.877	29.459	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	148	PRO	0	0.031	0.034	24.198	0.007	0.007	0.000	0.000	0.000	0.000
101	A	149	TYR	0	-0.016	-0.026	23.633	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	150	ASN	0	0.047	0.006	21.024	0.013	0.013	0.000	0.000	0.000	0.000
103	A	151	MET	0	0.020	0.020	16.673	0.005	0.005	0.000	0.000	0.000	0.000
104	A	152	HIS	0	0.051	0.029	16.279	0.008	0.008	0.000	0.000	0.000	0.000
105	A	153	VAL	0	0.040	0.034	18.367	0.018	0.018	0.000	0.000	0.000	0.000
106	A	154	GLN	0	-0.018	-0.018	19.323	0.022	0.022	0.000	0.000	0.000	0.000
107	A	155	SER	0	-0.092	-0.070	15.367	0.016	0.016	0.000	0.000	0.000	0.000
108	A	156	ILE	0	0.037	0.021	17.319	0.019	0.019	0.000	0.000	0.000	0.000
109	A	157	ILE	0	0.004	0.009	19.687	0.000	0.000	0.000	0.000	0.000	0.000
110	A	158	GLU	-1	-0.797	-0.885	17.010	0.216	0.216	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.906	-0.929	16.800	0.274	0.274	0.000	0.000	0.000	0.000
112	A	160	ALA	0	0.015	-0.001	18.759	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	161	TRP	0	-0.034	-0.013	21.177	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	162	ALA	0	-0.018	-0.020	19.175	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	163	ARG	1	0.736	0.842	19.896	-0.182	-0.182	0.000	0.000	0.000	0.000
116	A	164	GLY	0	-0.014	-0.001	22.163	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	165	GLU	-1	-0.857	-0.899	24.665	0.118	0.118	0.000	0.000	0.000	0.000
118	A	166	GLN	0	-0.011	-0.010	27.121	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	167	THR	0	-0.038	-0.037	29.662	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	168	LEU	0	0.033	0.020	23.928	0.006	0.006	0.000	0.000	0.000	0.000
121	A	169	ASP	-1	-0.798	-0.865	28.016	0.060	0.060	0.000	0.000	0.000	0.000
122	A	170	LEU	0	-0.019	-0.028	25.464	0.002	0.002	0.000	0.000	0.000	0.000
123	A	171	SER	0	-0.048	-0.056	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	172	ASN	0	-0.029	-0.001	27.839	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	173	THR	0	-0.013	-0.076	23.562	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	174	HIS	0	-0.093	-0.085	21.419	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	175	ILE	0	0.341	0.268	25.260	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	176	GLY	0	-0.074	-0.002	28.350	0.002	0.002	0.000	0.000	0.000	0.000
129	A	177	LEU	0	-0.258	-0.141	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	178	PRO	0	0.045	0.038	30.725	0.004	0.004	0.000	0.000	0.000	0.000
131	A	179	TYR	0	-0.029	-0.035	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	180	THR	0	0.060	0.041	30.996	0.003	0.003	0.000	0.000	0.000	0.000
133	A	181	ILE	0	-0.008	0.003	26.715	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	182	ASN	0	0.038	0.056	30.374	0.005	0.005	0.000	0.000	0.000	0.000
135	A	183	PHE	0	0.042	-0.005	24.891	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	SER	0	-0.074	-0.047	29.952	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	185	ASN	0	0.021	0.014	33.051	0.000	0.000	0.000	0.000	0.000	0.000
138	A	186	LEU	0	0.010	0.017	28.788	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	THR	0	-0.015	-0.024	31.846	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	188	GLN	0	0.026	0.045	30.532	0.008	0.008	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.000	0.007	32.720	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	190	ARG	1	0.888	0.953	34.962	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	191	GLN	0	0.004	0.019	33.144	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	192	PRO	0	-0.018	-0.039	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	193	SER	0	0.037	-0.006	40.023	0.002	0.002	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.052	0.027	39.138	0.000	0.000	0.000	0.000	0.000	0.000
147	A	195	PRO	0	-0.092	-0.069	39.018	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	196	MET	0	0.046	0.036	37.233	0.001	0.001	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.853	0.939	34.768	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	198	SER	0	0.109	0.051	33.870	0.005	0.005	0.000	0.000	0.000	0.000
151	A	199	ILE	0	-0.025	-0.001	27.525	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	200	ARG	1	0.837	0.926	27.946	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	201	ARG	1	0.895	0.940	19.187	-0.176	-0.176	0.000	0.000	0.000	0.000
154	A	202	THR	0	-0.030	-0.023	24.314	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	203	GLN	0	0.009	0.005	22.040	0.007	0.007	0.000	0.000	0.000	0.000
156	A	204	GLN	0	-0.029	-0.018	18.894	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	205	ALA	0	0.030	0.018	20.244	0.009	0.009	0.000	0.000	0.000	0.000
158	A	206	PRO	0	0.037	0.024	15.744	0.010	0.010	0.000	0.000	0.000	0.000
159	A	207	TYR	0	-0.040	-0.048	15.202	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	208	PRO	0	-0.034	-0.004	15.124	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	209	LEU	0	0.047	0.031	9.537	0.001	0.001	0.000	0.000	0.000	0.000
162	A	210	VAL	0	-0.055	-0.033	10.692	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.960	0.980	9.274	0.310	0.310	0.000	0.000	0.000	0.000
164	A	212	NME	0	0.048	0.034	8.413	-0.218	-0.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ACE )