FMO DATABASE

FMODB ID: KGYG3

Calculation Name: 2A90-A-Xray372

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: 2023-09-24

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1597755.77492
FMO2-HF: Nuclear repulsion	1533695.827404
FMO2-HF: Total energy	-64059.947515
FMO2-MP2: Total energy	-64247.530797

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:43:ALA)

Summations of interaction energy for fragment #1(A:43: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.
0.774	2.586	-0.027	-1.105	-0.681	0.004

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.020

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	45	ALA	0	-0.022	-0.002	3.816	-0.876	1.018	-0.026	-1.091	-0.777	0.004
4	A	46	VAL	0	-0.014	-0.004	6.680	0.083	0.083	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.090	-0.071	10.265	0.099	0.099	0.000	0.000	0.000	0.000
6	A	48	VAL	0	0.036	0.002	13.092	0.047	0.047	0.000	0.000	0.000	0.000
7	A	49	TRP	0	0.027	-0.003	16.095	0.046	0.046	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.808	-0.904	18.589	-0.281	-0.281	0.000	0.000	0.000	0.000
9	A	51	PHE	0	0.022	0.008	21.711	0.007	0.007	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-0.878	-0.935	25.324	-0.123	-0.123	0.000	0.000	0.000	0.000
11	A	53	SER	0	0.005	-0.016	27.699	0.010	0.010	0.000	0.000	0.000	0.000
12	A	54	ARG	1	0.923	0.947	29.826	0.091	0.091	0.000	0.000	0.000	0.000
13	A	55	GLY	0	0.053	0.040	29.653	0.005	0.005	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.913	0.972	26.684	0.102	0.102	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.058	0.043	22.281	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	58	LEU	0	-0.012	-0.017	22.893	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	59	PRO	0	-0.008	0.005	20.086	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	60	TYR	0	0.080	0.053	21.389	0.027	0.027	0.000	0.000	0.000	0.000
19	A	61	SER	0	0.068	0.042	21.188	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	62	PRO	0	0.060	0.026	18.936	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	63	ALA	0	0.028	0.018	20.077	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.079	0.042	22.628	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	65	SER	0	-0.017	-0.018	18.076	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	66	GLN	0	-0.046	-0.039	16.611	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	67	HIS	0	-0.042	-0.015	19.164	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	68	LEU	0	0.034	0.016	20.858	0.005	0.005	0.000	0.000	0.000	0.000
27	A	69	GLU	-1	-0.759	-0.805	14.621	-0.614	-0.614	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.978	0.980	18.047	0.351	0.351	0.000	0.000	0.000	0.000
29	A	71	ALA	0	0.039	0.027	19.460	0.016	0.016	0.000	0.000	0.000	0.000
30	A	72	HIS	0	0.020	0.019	16.573	0.033	0.033	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.032	-0.015	16.445	0.013	0.013	0.000	0.000	0.000	0.000
32	A	74	LYS	1	0.888	0.938	17.887	0.245	0.245	0.000	0.000	0.000	0.000
33	A	75	LYS	1	0.894	0.948	18.866	0.273	0.273	0.000	0.000	0.000	0.000
34	A	76	LEU	0	0.006	0.010	22.457	0.025	0.025	0.000	0.000	0.000	0.000
35	A	77	THR	0	-0.048	-0.027	24.600	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.947	0.972	27.254	0.117	0.117	0.000	0.000	0.000	0.000
37	A	79	VAL	0	0.004	0.014	24.909	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	80	MET	0	0.056	0.056	28.323	0.007	0.007	0.000	0.000	0.000	0.000
39	A	81	LEU	0	-0.014	-0.031	26.387	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	82	SER	0	0.052	0.034	29.073	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	83	ASP	-1	-0.952	-0.975	28.734	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	84	ALA	0	-0.114	-0.057	25.444	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	85	ASP	-1	-0.881	-0.938	27.521	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	86	PRO	0	0.014	0.005	29.800	0.006	0.006	0.000	0.000	0.000	0.000
45	A	87	SER	0	-0.041	-0.014	32.407	0.009	0.009	0.000	0.000	0.000	0.000
46	A	88	LEU	0	-0.066	-0.020	28.853	0.003	0.003	0.000	0.000	0.000	0.000
47	A	89	GLU	-1	-0.935	-0.993	32.988	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	90	GLN	0	0.007	-0.005	35.629	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.020	0.002	30.826	0.003	0.003	0.000	0.000	0.000	0.000
50	A	92	TYR	0	0.037	0.007	30.990	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	93	VAL	0	0.010	0.005	25.200	0.001	0.001	0.000	0.000	0.000	0.000
52	A	94	ASN	0	-0.002	0.020	28.205	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	95	VAL	0	0.048	-0.015	22.372	0.000	0.000	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.852	0.920	23.463	0.172	0.172	0.000	0.000	0.000	0.000
55	A	97	THR	0	0.038	0.013	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	98	MET	0	-0.077	-0.007	20.851	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	99	THR	0	0.011	0.009	25.671	0.007	0.007	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.015	-0.036	28.240	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.935	-0.969	30.166	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	102	SER	0	-0.012	-0.007	33.763	0.001	0.001	0.000	0.000	0.000	0.000
61	A	112	LEU	0	0.022	0.017	34.294	0.001	0.001	0.000	0.000	0.000	0.000
62	A	113	THR	0	-0.027	-0.020	33.828	0.001	0.001	0.000	0.000	0.000	0.000
63	A	114	ILE	0	-0.100	-0.032	29.104	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	115	GLY	0	0.130	0.084	27.811	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.023	-0.031	23.237	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	117	ARG	1	0.818	0.885	19.644	0.231	0.231	0.000	0.000	0.000	0.000
67	A	118	ARG	1	0.844	0.906	13.055	0.553	0.553	0.000	0.000	0.000	0.000
68	A	119	MET	0	-0.015	-0.003	15.194	0.020	0.020	0.000	0.000	0.000	0.000
69	A	120	PHE	0	-0.022	-0.019	9.517	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	121	TYR	0	0.008	0.005	10.613	0.135	0.135	0.000	0.000	0.000	0.000
71	A	122	ALA	0	0.060	0.032	7.105	-0.283	-0.283	0.000	0.000	0.000	0.000
72	A	123	PRO	0	0.035	0.031	5.060	0.324	0.324	0.000	0.000	0.000	0.000
73	A	124	SER	0	0.040	0.020	8.246	0.123	0.123	0.000	0.000	0.000	0.000
74	A	125	SER	0	-0.026	-0.032	10.519	0.142	0.142	0.000	0.000	0.000	0.000
75	A	126	PRO	0	0.035	0.004	12.750	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	127	ALA	0	0.039	0.010	13.743	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	128	GLY	0	-0.042	-0.018	11.080	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.898	0.957	12.015	0.246	0.246	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.012	0.033	13.943	0.044	0.044	0.000	0.000	0.000	0.000
80	A	131	THR	0	-0.093	-0.061	17.036	0.058	0.058	0.000	0.000	0.000	0.000
81	A	132	LYS	1	0.854	0.944	18.868	0.184	0.184	0.000	0.000	0.000	0.000
82	A	133	TRP	0	0.013	0.004	21.133	0.025	0.025	0.000	0.000	0.000	0.000
83	A	134	GLU	-1	-0.838	-0.942	24.015	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	135	TRP	0	0.005	-0.005	27.100	0.015	0.015	0.000	0.000	0.000	0.000
85	A	136	SER	0	-0.020	-0.022	30.584	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	137	GLY	0	0.038	0.006	33.967	0.006	0.006	0.000	0.000	0.000	0.000
87	A	138	GLY	0	-0.084	-0.047	36.058	0.002	0.002	0.000	0.000	0.000	0.000
88	A	139	SER	0	0.012	0.017	39.932	0.004	0.004	0.000	0.000	0.000	0.000
89	A	140	ALA	0	-0.024	-0.008	40.121	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.879	-0.915	39.228	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	142	SER	0	-0.082	-0.036	38.675	0.000	0.000	0.000	0.000	0.000	0.000
92	A	143	ASN	0	0.058	-0.006	35.896	0.000	0.000	0.000	0.000	0.000	0.000
93	A	144	ASN	0	-0.032	-0.038	35.141	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	145	ASP	-1	-0.736	-0.811	34.488	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	146	TRP	0	-0.028	-0.011	29.984	0.003	0.003	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.811	0.872	29.112	0.101	0.101	0.000	0.000	0.000	0.000
97	A	148	PRO	0	0.027	0.034	23.858	0.004	0.004	0.000	0.000	0.000	0.000
98	A	149	TYR	0	-0.010	-0.023	23.762	0.008	0.008	0.000	0.000	0.000	0.000
99	A	150	ASN	0	0.048	0.006	20.868	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	151	MET	0	0.013	0.016	16.329	0.006	0.006	0.000	0.000	0.000	0.000
101	A	152	HIS	0	0.056	0.032	16.718	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	153	VAL	0	0.038	0.033	18.612	0.014	0.014	0.000	0.000	0.000	0.000
103	A	154	GLN	0	-0.020	-0.020	19.463	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	155	SER	0	-0.089	-0.068	16.077	0.002	0.002	0.000	0.000	0.000	0.000
105	A	156	ILE	0	0.042	0.023	17.933	0.017	0.017	0.000	0.000	0.000	0.000
106	A	157	ILE	0	0.001	0.009	20.566	0.017	0.017	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.799	-0.887	17.772	-0.168	-0.168	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.908	-0.929	18.243	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	160	ALA	0	0.017	0.001	19.959	0.018	0.018	0.000	0.000	0.000	0.000
110	A	161	TRP	0	-0.034	-0.014	22.126	0.005	0.005	0.000	0.000	0.000	0.000
111	A	162	ALA	0	-0.019	-0.020	20.504	0.008	0.008	0.000	0.000	0.000	0.000
112	A	163	ARG	1	0.738	0.843	21.488	0.036	0.036	0.000	0.000	0.000	0.000
113	A	164	GLY	0	-0.014	-0.002	23.720	0.010	0.010	0.000	0.000	0.000	0.000
114	A	165	GLU	-1	-0.857	-0.898	26.119	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	166	GLN	0	-0.009	-0.009	28.537	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.040	-0.039	30.967	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.035	0.022	24.926	0.003	0.003	0.000	0.000	0.000	0.000
118	A	169	ASP	-1	-0.796	-0.864	29.098	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	170	LEU	0	-0.019	-0.029	26.126	0.000	0.000	0.000	0.000	0.000	0.000
120	A	171	SER	0	-0.053	-0.058	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	172	ASN	0	-0.028	0.000	28.894	0.004	0.004	0.000	0.000	0.000	0.000
122	A	173	THR	0	-0.012	-0.075	24.437	0.003	0.003	0.000	0.000	0.000	0.000
123	A	174	HIS	0	-0.113	-0.097	22.070	0.008	0.008	0.000	0.000	0.000	0.000
124	A	175	ILE	0	0.497	0.389	25.562	0.002	0.002	0.000	0.000	0.000	0.000
125	A	176	GLY	0	-0.197	-0.081	28.854	0.004	0.004	0.000	0.000	0.000	0.000
126	A	177	LEU	0	-0.276	-0.175	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	178	PRO	0	0.050	0.039	31.133	0.002	0.002	0.000	0.000	0.000	0.000
128	A	179	TYR	0	-0.033	-0.037	31.287	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	180	THR	0	0.066	0.044	31.729	0.000	0.000	0.000	0.000	0.000	0.000
130	A	181	ILE	0	-0.016	0.000	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	182	ASN	0	0.045	0.058	31.192	0.005	0.005	0.000	0.000	0.000	0.000
132	A	183	PHE	0	0.040	-0.006	25.863	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.071	-0.046	30.942	0.000	0.000	0.000	0.000	0.000	0.000
134	A	185	ASN	0	0.023	0.014	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.013	0.018	29.549	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	187	THR	0	-0.020	-0.026	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	188	GLN	0	0.025	0.045	30.838	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	189	LEU	0	0.001	0.007	33.281	0.000	0.000	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.887	0.952	35.586	0.056	0.056	0.000	0.000	0.000	0.000
140	A	191	GLN	0	0.004	0.018	33.984	0.003	0.003	0.000	0.000	0.000	0.000
141	A	192	PRO	0	-0.016	-0.037	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	193	SER	0	0.040	-0.005	40.821	0.000	0.000	0.000	0.000	0.000	0.000
143	A	194	GLY	0	0.051	0.029	39.695	0.000	0.000	0.000	0.000	0.000	0.000
144	A	195	PRO	0	-0.093	-0.071	39.330	0.001	0.001	0.000	0.000	0.000	0.000
145	A	196	MET	0	0.048	0.038	37.769	0.000	0.000	0.000	0.000	0.000	0.000
146	A	197	ARG	1	0.849	0.936	35.063	0.075	0.075	0.000	0.000	0.000	0.000
147	A	198	SER	0	0.109	0.052	34.182	0.001	0.001	0.000	0.000	0.000	0.000
148	A	199	ILE	0	-0.025	-0.001	28.106	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	200	ARG	1	0.838	0.925	28.068	0.142	0.142	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.898	0.941	19.682	0.164	0.164	0.000	0.000	0.000	0.000
151	A	202	THR	0	-0.030	-0.022	24.422	0.009	0.009	0.000	0.000	0.000	0.000
152	A	203	GLN	0	0.013	0.006	21.730	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	204	GLN	0	-0.033	-0.020	18.481	0.039	0.039	0.000	0.000	0.000	0.000
154	A	205	ALA	0	0.031	0.019	19.491	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	206	PRO	0	0.041	0.026	14.426	0.000	0.000	0.000	0.000	0.000	0.000
156	A	207	TYR	0	-0.040	-0.048	14.223	0.042	0.042	0.000	0.000	0.000	0.000
157	A	208	PRO	0	-0.035	-0.006	13.734	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	209	LEU	0	0.044	0.029	7.912	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	210	VAL	0	-0.053	-0.026	8.372	0.249	0.249	0.000	0.000	0.000	0.000
160	A	211	LYS	1	1.007	1.009	4.651	-0.092	-0.174	-0.001	-0.014	0.096	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)