FMO DATABASE

FMODB ID: Q177Y

Calculation Name: 3AJ1-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AJ1

Chain ID: A

ChEMBL ID:

UniProt ID: P37719

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1409454.466967
FMO2-HF: Nuclear repulsion	1350495.759085
FMO2-HF: Total energy	-58958.707882
FMO2-MP2: Total energy	-59130.488563

3D Structure Molmil

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
-1.186	0.411	0.015	-0.746	-0.866	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	7	LYS	1	0.955	0.997	3.866	0.456	1.767	-0.004	-0.663	-0.644	-0.001
4	A	8	PRO	0	-0.020	-0.014	3.425	-0.190	0.052	0.019	-0.079	-0.182	0.000
5	A	9	ASP	-1	-0.828	-0.914	5.779	-0.720	-0.720	0.000	0.000	0.000	0.000
6	A	10	PHE	0	-0.005	-0.016	4.729	0.124	0.168	0.000	-0.004	-0.040	0.000
7	A	11	THR	0	0.038	0.039	9.823	0.051	0.051	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.034	0.011	13.005	0.035	0.035	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.003	-0.002	12.231	0.028	0.028	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.045	0.012	11.786	0.016	0.016	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.019	-0.001	15.072	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.055	-0.016	17.751	0.013	0.013	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.008	0.006	15.295	0.009	0.009	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.051	-0.042	18.576	0.004	0.004	0.000	0.000	0.000	0.000
15	A	19	TRP	0	-0.019	-0.013	20.492	0.005	0.005	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.851	-0.912	21.902	0.020	0.020	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.038	-0.031	19.494	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.812	-0.925	23.526	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.975	-0.986	26.067	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.092	-0.031	25.921	0.005	0.005	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.075	-0.039	26.021	0.002	0.002	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.017	0.025	28.851	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.006	-0.021	28.106	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.968	-0.972	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.052	0.019	26.723	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.776	0.890	23.149	0.038	0.038	0.000	0.000	0.000	0.000
27	A	31	ASN	0	0.009	-0.017	23.811	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.879	-0.929	24.879	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.014	-0.006	20.414	0.003	0.003	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.006	-0.020	18.845	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.841	0.921	20.427	0.020	0.020	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.854	-0.914	22.019	0.010	0.010	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.034	-0.019	16.009	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.030	0.010	17.342	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.818	0.904	18.589	0.004	0.004	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.006	0.004	18.001	0.004	0.004	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.065	-0.036	12.653	0.017	0.017	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.062	0.023	15.395	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.122	-0.056	17.931	0.007	0.007	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.884	0.941	11.950	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	45	ILE	0	-0.012	0.006	11.630	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	MET	0	-0.005	0.007	14.907	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.035	0.030	18.478	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.022	0.015	20.832	0.013	0.013	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.005	-0.005	23.544	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.064	-0.032	25.584	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.024	-0.022	28.420	0.004	0.004	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.008	-0.007	30.954	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.087	0.039	29.743	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.924	-0.952	28.615	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.939	0.952	27.636	0.050	0.050	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.023	0.019	24.167	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	57	GLN	0	0.058	0.045	23.940	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.038	-0.023	23.091	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.922	-0.967	21.128	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.027	-0.014	19.387	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	61	ASN	0	0.010	0.001	18.391	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.012	0.013	17.219	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.014	-0.016	14.689	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.009	-0.001	13.485	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.009	0.002	13.492	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.073	-0.027	9.736	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.060	-0.033	8.262	-0.200	-0.200	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.033	0.000	9.774	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	69	TRP	0	-0.023	-0.036	11.083	0.069	0.069	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.021	0.024	14.651	0.041	0.041	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.030	-0.013	17.753	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.011	-0.003	20.537	0.010	0.010	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.019	-0.010	23.207	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.048	-0.040	25.341	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.826	-0.896	28.664	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.004	0.004	32.452	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.015	-0.005	34.792	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.078	-0.046	37.541	0.003	0.003	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.834	-0.938	40.537	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.915	-0.925	38.937	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.118	-0.060	39.253	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.011	-0.002	35.411	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.007	-0.004	28.562	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.878	0.928	31.435	0.064	0.064	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.025	-0.020	24.920	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.027	0.021	27.219	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	HIS	0	0.022	0.016	18.391	0.009	0.009	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.908	-0.961	22.670	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.073	-0.047	19.173	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.025	0.026	18.371	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.005	0.007	14.327	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	GLN	0	-0.072	-0.034	16.497	0.032	0.032	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.001	-0.002	15.838	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.002	0.005	17.832	0.022	0.022	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.004	-0.024	20.778	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.078	0.051	22.523	0.004	0.004	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.050	0.008	23.906	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.884	-0.882	25.444	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.084	0.016	27.662	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.008	0.003	26.427	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.003	0.001	22.550	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.021	-0.033	21.588	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	103	TRP	0	0.008	0.007	17.100	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.030	-0.002	14.978	0.010	0.010	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.011	0.001	19.299	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.041	0.021	22.075	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.022	-0.002	16.385	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.021	-0.005	18.327	0.002	0.002	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.844	-0.905	20.792	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.004	0.005	22.285	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.037	-0.013	16.539	0.006	0.006	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.002	-0.032	20.199	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.060	0.039	23.053	0.005	0.005	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.826	0.909	20.883	0.015	0.015	0.000	0.000	0.000	0.000
111	A	115	TRP	0	-0.029	-0.049	15.947	0.002	0.002	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.024	0.013	22.567	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.036	-0.023	26.168	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.098	-0.037	24.420	0.006	0.006	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.002	0.010	25.078	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.011	-0.009	28.578	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.068	0.017	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.052	0.051	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.057	-0.049	32.462	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.026	0.020	30.050	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.864	-0.909	25.441	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	126	TYR	0	0.012	0.004	27.270	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.007	-0.005	29.940	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.017	0.005	26.657	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	THR	0	0.014	0.014	29.016	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.870	0.928	26.930	0.062	0.062	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.862	-0.950	29.989	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.052	-0.021	32.089	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.810	-0.922	33.810	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.022	0.003	33.826	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.910	-0.977	29.037	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.956	-0.974	32.912	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.012	0.005	36.054	0.002	0.002	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.067	-0.054	34.323	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.042	0.004	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.016	0.008	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	141	PRO	0	-0.019	-0.018	27.126	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.897	0.950	25.198	0.082	0.082	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.001	-0.008	20.564	0.016	0.016	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.018	0.002	23.049	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.023	-0.006	23.034	0.008	0.008	0.000	0.000	0.000	0.000
142	A	146	ILE	0	0.015	0.010	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.048	-0.022	23.575	0.006	0.006	0.000	0.000	0.000	0.000
144	A	148	TYR	0	0.024	0.027	29.139	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.026	0.001	28.056	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.971	0.991	31.858	0.020	0.020	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.031	-0.026	32.443	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.805	0.905	35.040	0.017	0.017	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.032	0.007	37.154	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.050	0.012	36.473	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.012	0.012	32.927	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	THR	-1	-0.903	-0.955	33.944	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )