FMO DATABASE

FMODB ID: Q83JY

Calculation Name: 1WTY-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WTY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM95

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	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1026799.302662
FMO2-HF: Nuclear repulsion	979863.738174
FMO2-HF: Total energy	-46935.564488
FMO2-MP2: Total energy	-47076.258875

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
2.506	3.205	-0.006	-0.342	-0.352	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.007

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].
3	A	3	SER	0	0.011	0.019	3.845	1.233	1.932	-0.006	-0.342	-0.352
4	A	4	LEU	0	0.094	0.041	7.061	0.014	0.014	0.000	0.000	0.000
5	A	5	ALA	0	0.086	0.044	9.427	0.054	0.054	0.000	0.000	0.000
6	A	6	ARG	1	0.876	0.932	9.985	0.496	0.496	0.000	0.000	0.000
7	A	7	ALA	0	-0.036	-0.026	10.312	0.054	0.054	0.000	0.000	0.000
8	A	8	VAL	0	0.090	0.033	12.172	0.071	0.071	0.000	0.000	0.000
9	A	9	GLU	-1	-0.877	-0.921	14.748	-0.266	-0.266	0.000	0.000	0.000
10	A	10	ARG	1	0.891	0.945	12.250	0.564	0.564	0.000	0.000	0.000
11	A	11	LEU	0	0.026	0.031	16.539	0.031	0.031	0.000	0.000	0.000
12	A	12	LYS	1	0.979	0.987	18.407	0.173	0.173	0.000	0.000	0.000
13	A	13	ALA	0	-0.019	-0.017	19.900	0.019	0.019	0.000	0.000	0.000
14	A	14	ALA	0	-0.056	-0.030	21.149	0.014	0.014	0.000	0.000	0.000
15	A	15	LEU	0	0.005	-0.002	22.390	0.014	0.014	0.000	0.000	0.000
16	A	16	GLU	-1	-0.957	-0.965	24.439	-0.116	-0.116	0.000	0.000	0.000
17	A	17	ARG	1	0.880	0.951	24.919	0.150	0.150	0.000	0.000	0.000
18	A	18	PRO	0	0.005	-0.003	28.144	0.002	0.002	0.000	0.000	0.000
19	A	19	LYS	1	0.875	0.909	30.059	0.077	0.077	0.000	0.000	0.000
20	A	20	ASP	-1	-0.855	-0.908	30.112	-0.102	-0.102	0.000	0.000	0.000
21	A	21	GLU	-1	-0.864	-0.948	29.890	-0.094	-0.094	0.000	0.000	0.000
22	A	22	PHE	0	0.030	0.021	27.573	-0.008	-0.008	0.000	0.000	0.000
23	A	23	ILE	0	-0.063	-0.035	25.742	-0.017	-0.017	0.000	0.000	0.000
24	A	24	ARG	1	0.767	0.858	25.149	0.085	0.085	0.000	0.000	0.000
25	A	25	ASP	-1	-0.762	-0.869	24.939	-0.124	-0.124	0.000	0.000	0.000
26	A	26	SER	0	-0.084	-0.041	21.344	-0.021	-0.021	0.000	0.000	0.000
27	A	27	ALA	0	-0.004	-0.006	20.298	-0.030	-0.030	0.000	0.000	0.000
28	A	28	ILE	0	0.024	0.013	20.392	-0.014	-0.014	0.000	0.000	0.000
29	A	29	GLN	0	0.012	0.009	15.910	-0.036	-0.036	0.000	0.000	0.000
30	A	30	ARG	1	0.851	0.885	16.125	0.231	0.231	0.000	0.000	0.000
31	A	31	PHE	0	-0.010	0.012	15.645	-0.037	-0.037	0.000	0.000	0.000
32	A	32	GLU	-1	-0.890	-0.948	16.271	-0.199	-0.199	0.000	0.000	0.000
33	A	33	PHE	0	-0.057	-0.023	11.247	-0.018	-0.018	0.000	0.000	0.000
34	A	34	THR	0	0.009	0.004	11.110	-0.095	-0.095	0.000	0.000	0.000
35	A	35	PHE	0	0.040	0.024	12.219	0.020	0.020	0.000	0.000	0.000
36	A	36	GLU	-1	-0.915	-0.958	10.127	-0.125	-0.125	0.000	0.000	0.000
37	A	37	LEU	0	-0.023	-0.025	5.312	0.033	0.033	0.000	0.000	0.000
38	A	38	ALA	0	0.032	0.031	8.898	0.092	0.092	0.000	0.000	0.000
39	A	39	TRP	0	0.005	0.006	11.555	0.105	0.105	0.000	0.000	0.000
40	A	40	LYS	1	0.881	0.950	6.984	0.123	0.123	0.000	0.000	0.000
41	A	41	THR	0	-0.010	-0.025	8.258	0.135	0.135	0.000	0.000	0.000
42	A	42	LEU	0	-0.006	0.004	9.214	0.060	0.060	0.000	0.000	0.000
43	A	43	LYS	1	0.777	0.880	10.852	-0.256	-0.256	0.000	0.000	0.000
44	A	44	THR	0	-0.006	-0.002	7.960	0.093	0.093	0.000	0.000	0.000
45	A	45	PHE	0	0.041	0.021	10.415	0.008	0.008	0.000	0.000	0.000
46	A	46	LEU	0	0.002	-0.015	13.057	-0.011	-0.011	0.000	0.000	0.000
47	A	47	GLU	-1	-0.841	-0.904	12.217	0.346	0.346	0.000	0.000	0.000
48	A	48	LEU	0	-0.070	-0.016	13.023	0.000	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.076	-0.038	15.295	-0.039	-0.039	0.000	0.000	0.000
50	A	50	GLY	0	-0.016	0.013	17.985	-0.019	-0.019	0.000	0.000	0.000
51	A	51	LEU	0	-0.056	-0.023	18.611	-0.020	-0.020	0.000	0.000	0.000
52	A	52	GLU	-1	-0.866	-0.936	17.693	0.142	0.142	0.000	0.000	0.000
53	A	53	ALA	0	0.014	-0.009	15.736	-0.022	-0.022	0.000	0.000	0.000
54	A	54	ARG	1	0.876	0.937	15.730	-0.105	-0.105	0.000	0.000	0.000
55	A	55	SER	0	0.022	0.005	17.194	-0.011	-0.011	0.000	0.000	0.000
56	A	56	PRO	0	0.092	0.047	15.312	0.010	0.010	0.000	0.000	0.000
57	A	57	ARG	1	0.961	0.979	16.913	0.011	0.011	0.000	0.000	0.000
58	A	58	ALA	0	-0.021	-0.012	19.085	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.032	0.006	15.020	0.007	0.007	0.000	0.000	0.000
60	A	60	ILE	0	0.009	0.010	17.064	0.002	0.002	0.000	0.000	0.000
61	A	61	ARG	1	0.942	0.971	19.117	-0.014	-0.014	0.000	0.000	0.000
62	A	62	GLY	0	0.053	0.039	19.903	0.001	0.001	0.000	0.000	0.000
63	A	63	ALA	0	0.023	-0.002	17.569	0.005	0.005	0.000	0.000	0.000
64	A	64	PHE	0	-0.035	-0.009	19.421	-0.003	-0.003	0.000	0.000	0.000
65	A	65	GLN	0	-0.010	0.000	23.070	0.000	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.053	-0.034	19.133	0.001	0.001	0.000	0.000	0.000
67	A	67	GLY	0	0.033	0.030	22.558	0.002	0.002	0.000	0.000	0.000
68	A	68	LEU	0	-0.047	-0.013	15.468	-0.008	-0.008	0.000	0.000	0.000
69	A	69	LEU	0	-0.018	-0.033	17.596	-0.015	-0.015	0.000	0.000	0.000
70	A	70	PRO	0	-0.026	0.000	21.181	0.007	0.007	0.000	0.000	0.000
71	A	71	GLU	-1	-0.885	-0.948	24.325	0.006	0.006	0.000	0.000	0.000
72	A	72	ASP	-1	-0.804	-0.881	24.371	-0.045	-0.045	0.000	0.000	0.000
73	A	73	PRO	0	0.010	-0.012	25.083	-0.003	-0.003	0.000	0.000	0.000
74	A	74	PHE	0	0.052	0.022	23.496	-0.003	-0.003	0.000	0.000	0.000
75	A	75	TRP	0	0.057	0.009	16.163	-0.011	-0.011	0.000	0.000	0.000
76	A	76	LEU	0	-0.083	-0.048	21.696	-0.003	-0.003	0.000	0.000	0.000
77	A	77	GLU	-1	-0.843	-0.914	23.824	-0.047	-0.047	0.000	0.000	0.000
78	A	78	MET	0	-0.042	-0.001	18.877	-0.005	-0.005	0.000	0.000	0.000
79	A	79	LEU	0	-0.035	-0.021	18.920	-0.009	-0.009	0.000	0.000	0.000
80	A	80	GLU	-1	-0.980	-0.997	20.890	-0.038	-0.038	0.000	0.000	0.000
81	A	81	LEU	0	0.008	-0.003	22.781	-0.003	-0.003	0.000	0.000	0.000
82	A	82	ARG	1	0.916	0.968	14.825	0.170	0.170	0.000	0.000	0.000
83	A	83	ASN	0	-0.038	-0.028	20.378	-0.014	-0.014	0.000	0.000	0.000
84	A	84	LEU	0	-0.015	0.002	22.372	0.003	0.003	0.000	0.000	0.000
85	A	85	THR	0	-0.017	0.005	20.683	-0.001	-0.001	0.000	0.000	0.000
86	A	86	ASN	0	-0.045	-0.026	22.245	-0.008	-0.008	0.000	0.000	0.000
87	A	87	HIS	0	-0.006	-0.007	23.825	0.003	0.003	0.000	0.000	0.000
88	A	88	THR	0	0.009	-0.006	24.974	0.005	0.005	0.000	0.000	0.000
89	A	89	TYR	0	-0.043	0.003	27.822	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.884	-0.935	30.405	-0.054	-0.054	0.000	0.000	0.000
91	A	91	GLU	-1	-0.819	-0.948	31.400	-0.077	-0.077	0.000	0.000	0.000
92	A	92	ALA	0	-0.021	0.007	32.289	-0.002	-0.002	0.000	0.000	0.000
93	A	93	LEU	0	-0.041	-0.020	28.020	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.008	27.808	-0.005	-0.005	0.000	0.000	0.000
95	A	95	GLU	-1	-0.811	-0.885	28.352	-0.087	-0.087	0.000	0.000	0.000
96	A	96	ARG	1	0.922	0.969	29.375	0.058	0.058	0.000	0.000	0.000
97	A	97	ILE	0	-0.017	-0.010	23.847	-0.001	-0.001	0.000	0.000	0.000
98	A	98	TYR	0	0.029	0.007	25.809	-0.001	-0.001	0.000	0.000	0.000
99	A	99	ALA	0	-0.020	-0.009	26.853	-0.003	-0.003	0.000	0.000	0.000
100	A	100	GLU	-1	-0.899	-0.948	26.003	-0.062	-0.062	0.000	0.000	0.000
101	A	101	LEU	0	-0.041	-0.022	21.484	-0.006	-0.006	0.000	0.000	0.000
102	A	102	PRO	0	0.000	0.007	23.090	-0.007	-0.007	0.000	0.000	0.000
103	A	103	LYS	1	0.983	1.004	24.428	0.059	0.059	0.000	0.000	0.000
104	A	104	ALA	0	0.014	-0.007	20.378	0.002	0.002	0.000	0.000	0.000
105	A	105	LEU	0	-0.037	-0.031	18.938	-0.011	-0.011	0.000	0.000	0.000
106	A	106	GLU	-1	-0.916	-0.947	20.093	-0.076	-0.076	0.000	0.000	0.000
107	A	107	ARG	1	0.825	0.902	19.999	0.065	0.065	0.000	0.000	0.000
108	A	108	PHE	0	-0.030	-0.014	15.422	-0.002	-0.002	0.000	0.000	0.000
109	A	109	GLN	0	0.006	-0.017	16.658	0.011	0.011	0.000	0.000	0.000
110	A	110	GLU	-1	-0.802	-0.880	18.759	-0.028	-0.028	0.000	0.000	0.000
111	A	111	LEU	0	-0.036	-0.018	13.378	0.011	0.011	0.000	0.000	0.000
112	A	112	LEU	0	-0.056	-0.044	12.606	0.006	0.006	0.000	0.000	0.000
113	A	113	ARG	1	0.913	0.953	15.553	0.055	0.055	0.000	0.000	0.000
114	A	114	ARG	1	0.868	0.940	18.084	0.014	0.014	0.000	0.000	0.000
115	A	115	LEU	0	-0.060	-0.037	11.631	0.018	0.018	0.000	0.000	0.000
116	A	116	GLU	-1	-1.042	-0.997	15.039	-0.035	-0.035	0.000	0.000	0.000
117	A	117	GLU	-1	-0.954	-0.974	16.427	0.002	0.002	0.000	0.000	0.000
118	A	118	NME	0	-0.049	-0.016	18.286	0.005	0.005	0.000	0.000	0.000

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