FMO DATABASE

FMODB ID: K3773

Calculation Name: 3ADY-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ADY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZS45

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	106
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-776790.111073
FMO2-HF: Nuclear repulsion	737952.300219
FMO2-HF: Total energy	-38837.810854
FMO2-MP2: Total energy	-38954.825841

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:36:ACE )

Summations of interaction energy for fragment #1(A:36: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.
2.414	-1.994	9.563	-2.261	-2.895	-0.034

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.030

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	38	THR	0	-0.073	-0.062	3.904	0.805	1.191	0.001	-0.295	-0.092	0.001
4	A	39	ILE	0	0.023	0.018	6.890	0.123	0.123	0.000	0.000	0.000	0.000
5	A	40	LYS	1	0.879	0.921	10.226	0.558	0.558	0.000	0.000	0.000	0.000
6	A	41	LEU	0	0.007	0.007	12.330	0.013	0.013	0.000	0.000	0.000	0.000
7	A	42	ALA	0	0.027	0.024	15.351	0.030	0.030	0.000	0.000	0.000	0.000
8	A	43	NME	0	-0.005	0.001	19.089	0.003	0.003	0.000	0.000	0.000	0.000
9	A	65	ACE	0	0.014	-0.004	23.480	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	66	SER	0	-0.014	-0.021	24.286	0.011	0.011	0.000	0.000	0.000	0.000
11	A	67	LYS	1	0.742	0.895	19.123	0.180	0.180	0.000	0.000	0.000	0.000
12	A	68	ASP	-1	-0.777	-0.874	24.799	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	69	ASN	0	-0.026	-0.025	21.128	0.010	0.010	0.000	0.000	0.000	0.000
14	A	70	THR	0	0.000	-0.018	23.579	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	71	LEU	0	-0.012	-0.012	25.908	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	72	THR	0	-0.012	0.017	21.629	0.002	0.002	0.000	0.000	0.000	0.000
17	A	73	ILE	0	-0.018	0.000	17.809	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	74	PRO	0	0.045	0.046	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	75	ASN	0	-0.004	-0.013	21.913	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	76	ALA	0	0.027	-0.003	20.275	0.014	0.014	0.000	0.000	0.000	0.000
21	A	77	TYR	0	0.008	0.009	21.622	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	78	ASN	0	0.051	0.013	17.989	0.002	0.002	0.000	0.000	0.000	0.000
23	A	79	LEU	0	-0.042	-0.016	15.568	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	80	GLN	0	-0.014	-0.003	18.491	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	81	ALA	0	-0.007	0.008	17.360	0.005	0.005	0.000	0.000	0.000	0.000
26	A	82	ARG	1	0.903	0.946	18.189	0.171	0.171	0.000	0.000	0.000	0.000
27	A	83	ALA	0	-0.021	-0.019	14.030	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	84	SER	0	0.000	0.028	15.373	0.005	0.005	0.000	0.000	0.000	0.000
29	A	85	VAL	0	-0.030	-0.041	10.591	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	86	ASP	-1	-0.911	-0.947	12.083	-0.269	-0.269	0.000	0.000	0.000	0.000
31	A	87	TRP	0	-0.018	-0.012	4.973	-0.240	-0.240	0.000	0.000	0.000	0.000
32	A	88	SER	0	0.005	0.014	9.859	0.059	0.059	0.000	0.000	0.000	0.000
33	A	89	GLY	0	0.057	0.024	8.237	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	90	PRO	0	-0.014	-0.020	6.674	0.001	0.001	0.000	0.000	0.000	0.000
35	A	91	ILE	0	0.072	0.032	7.446	-0.281	-0.281	0.000	0.000	0.000	0.000
36	A	92	GLU	-1	-0.854	-0.874	7.213	-0.142	-0.142	0.000	0.000	0.000	0.000
37	A	93	GLU	-1	-0.871	-0.917	2.261	0.461	-4.472	9.557	-1.767	-2.857	-0.035
38	A	94	LEU	0	0.041	0.010	4.145	-1.312	-1.394	0.002	-0.088	0.167	0.000
39	A	95	THR	0	-0.021	-0.022	6.520	0.208	0.208	0.000	0.000	0.000	0.000
40	A	96	ALA	0	0.000	0.006	4.787	0.133	0.170	0.000	-0.004	-0.033	0.000
41	A	97	ARG	1	0.896	0.966	4.054	1.631	1.815	0.003	-0.107	-0.080	0.000
42	A	98	ILE	0	0.004	0.007	6.326	0.419	0.419	0.000	0.000	0.000	0.000
43	A	99	ALA	0	0.012	0.007	9.677	0.156	0.156	0.000	0.000	0.000	0.000
44	A	100	LYS	1	0.949	0.977	7.207	0.092	0.092	0.000	0.000	0.000	0.000
45	A	101	ALA	0	-0.048	-0.021	9.988	0.097	0.097	0.000	0.000	0.000	0.000
46	A	102	ALA	0	-0.004	0.012	11.499	0.066	0.066	0.000	0.000	0.000	0.000
47	A	103	HIS	0	-0.028	-0.014	13.711	0.053	0.053	0.000	0.000	0.000	0.000
48	A	104	PHE	0	0.010	0.008	13.854	0.032	0.032	0.000	0.000	0.000	0.000
49	A	105	ARG	1	0.939	0.964	12.986	0.029	0.029	0.000	0.000	0.000	0.000
50	A	106	PHE	0	0.042	0.014	8.254	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	107	ARG	1	0.842	0.917	11.967	0.118	0.118	0.000	0.000	0.000	0.000
52	A	108	VAL	0	0.038	0.027	10.530	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	109	LEU	0	-0.054	-0.009	13.504	0.032	0.032	0.000	0.000	0.000	0.000
54	A	110	GLY	0	0.043	0.022	16.959	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	111	LYS	1	0.900	0.931	16.605	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.067	0.023	11.550	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	113	PRO	0	-0.066	-0.023	14.121	0.019	0.019	0.000	0.000	0.000	0.000
58	A	114	SER	0	-0.010	0.011	15.695	0.015	0.015	0.000	0.000	0.000	0.000
59	A	115	VAL	0	0.047	0.027	16.556	0.013	0.013	0.000	0.000	0.000	0.000
60	A	116	PRO	0	0.011	-0.010	11.601	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	117	VAL	0	-0.002	-0.007	13.145	0.004	0.004	0.000	0.000	0.000	0.000
62	A	118	LEU	0	-0.041	-0.010	11.062	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	119	ILE	0	-0.008	0.014	10.207	0.029	0.029	0.000	0.000	0.000	0.000
64	A	120	SER	0	0.028	-0.017	12.090	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	121	ILE	0	-0.018	0.009	12.473	0.030	0.030	0.000	0.000	0.000	0.000
66	A	122	SER	0	0.029	0.008	13.816	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	123	THR	0	0.015	0.004	15.839	0.049	0.049	0.000	0.000	0.000	0.000
68	A	124	LYS	1	0.953	0.962	16.968	0.176	0.176	0.000	0.000	0.000	0.000
69	A	125	ASP	-1	-0.854	-0.939	19.346	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	126	GLU	-1	-0.839	-0.900	17.632	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	127	SER	0	-0.045	-0.009	17.929	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	128	LEU	0	0.033	-0.003	13.059	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	129	ALA	0	-0.012	-0.010	15.797	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	130	GLU	-1	-0.850	-0.928	18.421	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	131	ILE	0	-0.007	0.006	12.804	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	132	LEU	0	-0.034	-0.027	12.350	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	133	ARG	1	0.877	0.945	15.288	0.202	0.202	0.000	0.000	0.000	0.000
78	A	134	ASP	-1	-0.858	-0.894	16.676	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	135	ILE	0	0.006	-0.015	11.002	0.010	0.010	0.000	0.000	0.000	0.000
80	A	136	ASP	-1	-0.825	-0.926	15.129	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	137	TYR	0	-0.026	-0.026	17.244	0.030	0.030	0.000	0.000	0.000	0.000
82	A	138	GLN	0	-0.025	-0.023	16.021	0.016	0.016	0.000	0.000	0.000	0.000
83	A	139	ALA	0	-0.026	0.004	15.691	0.021	0.021	0.000	0.000	0.000	0.000
84	A	140	GLY	0	0.031	0.009	17.437	0.033	0.033	0.000	0.000	0.000	0.000
85	A	141	LYS	1	0.949	0.961	20.683	0.075	0.075	0.000	0.000	0.000	0.000
86	A	142	LYS	1	0.899	0.964	17.893	0.132	0.132	0.000	0.000	0.000	0.000
87	A	143	ALA	0	-0.030	-0.027	15.795	0.013	0.013	0.000	0.000	0.000	0.000
88	A	144	SER	0	-0.011	-0.001	17.460	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	145	ILE	0	0.000	0.013	13.253	0.001	0.001	0.000	0.000	0.000	0.000
90	A	146	HIS	0	-0.012	-0.006	16.644	0.008	0.008	0.000	0.000	0.000	0.000
91	A	147	VAL	0	0.002	0.001	16.755	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	148	TYR	0	-0.060	-0.047	18.945	0.022	0.022	0.000	0.000	0.000	0.000
93	A	149	PRO	0	0.042	0.007	20.702	0.000	0.000	0.000	0.000	0.000	0.000
94	A	150	ASN	0	0.007	0.004	22.556	0.000	0.000	0.000	0.000	0.000	0.000
95	A	151	SER	0	-0.032	-0.020	21.964	0.000	0.000	0.000	0.000	0.000	0.000
96	A	152	GLN	0	0.017	0.020	18.718	0.000	0.000	0.000	0.000	0.000	0.000
97	A	153	VAL	0	-0.047	-0.014	16.207	0.005	0.005	0.000	0.000	0.000	0.000
98	A	154	VAL	0	0.025	0.016	12.642	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	155	GLU	-1	-0.792	-0.918	13.875	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	156	LEU	0	0.040	0.045	11.036	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	157	ARG	1	0.909	0.940	14.000	0.121	0.121	0.000	0.000	0.000	0.000
102	A	158	TYR	0	-0.017	-0.062	10.715	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	159	ALA	0	-0.003	0.013	17.235	0.017	0.017	0.000	0.000	0.000	0.000
104	A	160	LYS	1	0.803	0.894	17.130	0.083	0.083	0.000	0.000	0.000	0.000
105	A	161	ILE	0	0.041	0.018	21.185	0.004	0.004	0.000	0.000	0.000	0.000
106	A	162	NME	0	-0.015	0.005	24.797	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )