FMO DATABASE

FMODB ID: 66JZZ

Calculation Name: 1Q6W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q6W

Chain ID: A

ChEMBL ID:

UniProt ID: O28346

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1350869.657136
FMO2-HF: Nuclear repulsion	1292896.064807
FMO2-HF: Total energy	-57973.592329
FMO2-MP2: Total energy	-58146.407172

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:9:ALA)

Summations of interaction energy for fragment #1(A:9: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.
-12.181	-5.742	10.047	-6.667	-9.82	-0.059

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.016

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	11	ASN	0	0.019	-0.009	3.893	-1.293	0.093	-0.014	-0.680	-0.692	0.002
4	A	12	PRO	0	-0.011	0.027	5.108	-0.099	0.008	-0.001	-0.005	-0.100	0.000
5	A	13	ILE	0	0.007	0.016	6.825	0.159	0.159	0.000	0.000	0.000	0.000
6	A	14	TYR	0	0.040	0.024	9.322	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	15	PHE	0	-0.012	-0.004	12.990	0.043	0.043	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.783	-0.888	16.128	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	17	SER	0	-0.035	-0.013	12.625	0.001	0.001	0.000	0.000	0.000	0.000
10	A	18	ILE	0	0.018	0.028	10.784	0.033	0.033	0.000	0.000	0.000	0.000
11	A	19	GLN	0	-0.080	-0.042	14.707	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.011	-0.017	17.808	0.015	0.015	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.007	0.012	20.120	0.002	0.002	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.868	-0.925	12.963	0.184	0.184	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.836	0.908	15.984	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.028	-0.007	10.936	0.054	0.054	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.858	-0.948	14.042	0.139	0.139	0.000	0.000	0.000	0.000
18	A	26	GLY	0	-0.007	-0.005	13.508	0.066	0.066	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.039	-0.021	13.217	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.012	-0.013	15.128	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.844	0.914	18.065	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.025	-0.010	20.648	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.030	0.014	23.358	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	32	THR	0	0.014	-0.007	25.149	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.895	-0.956	27.674	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.041	0.012	26.479	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.784	-0.861	22.926	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.031	-0.002	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.062	0.024	28.819	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	38	THR	0	-0.044	-0.026	23.806	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.009	-0.021	24.378	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.016	0.013	26.911	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	41	TYR	0	-0.030	-0.027	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.047	-0.009	22.780	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.012	-0.021	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	44	ALA	0	-0.039	-0.012	29.289	0.002	0.002	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.914	-0.939	31.998	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	46	PHE	0	-0.010	-0.021	33.218	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.015	0.009	35.591	0.003	0.003	0.000	0.000	0.000	0.000
40	A	48	PRO	0	0.048	0.015	36.607	0.002	0.002	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.062	-0.029	36.634	0.002	0.002	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.075	-0.047	32.658	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.030	0.011	33.847	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.862	-0.923	36.252	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.018	-0.002	38.849	0.002	0.002	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.803	-0.886	40.914	0.006	0.006	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.004	0.011	41.027	0.001	0.001	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.049	0.025	39.638	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.781	0.888	41.553	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.823	0.911	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	THR	0	-0.020	-0.018	41.436	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.004	-0.005	40.584	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.037	0.017	36.688	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.018	0.005	39.849	0.002	0.002	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.891	0.935	37.647	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	64	PRO	0	0.044	0.027	35.374	0.000	0.000	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.057	-0.023	32.696	0.004	0.004	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.059	0.023	27.580	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.034	0.017	28.126	0.004	0.004	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.035	0.010	27.523	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	MET	0	0.029	0.002	25.045	0.004	0.004	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.015	0.043	22.848	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.004	-0.006	22.595	0.001	0.001	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.003	-0.004	21.809	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.009	-0.018	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.019	-0.012	18.004	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.031	-0.013	17.221	0.012	0.012	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.009	-0.002	16.346	0.016	0.016	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.031	0.024	13.759	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	78	MET	0	-0.069	-0.016	12.349	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.004	0.001	12.539	0.072	0.072	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.869	-0.948	9.922	-0.300	-0.300	0.000	0.000	0.000	0.000
73	A	81	GLN	0	-0.009	0.000	8.054	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.028	0.005	6.909	0.145	0.145	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.011	0.019	6.335	0.555	0.555	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.052	0.017	3.964	0.000	0.422	0.000	-0.157	-0.266	0.000
77	A	85	SER	0	-0.074	-0.042	2.068	-10.549	-8.795	4.970	-3.358	-3.367	-0.040
78	A	86	ASN	0	-0.036	-0.023	3.202	3.691	4.410	0.420	-0.146	-0.994	0.001
79	A	87	TYR	0	-0.010	-0.011	2.603	-1.892	-1.271	2.113	-1.132	-1.601	-0.007
80	A	88	ASP	-1	-0.810	-0.875	2.651	-3.870	-2.224	2.515	-1.524	-2.637	-0.015
81	A	89	VAL	0	0.040	0.005	3.264	0.596	0.380	0.044	0.335	-0.163	0.000
82	A	90	SER	0	-0.053	-0.041	6.322	0.212	0.212	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.051	-0.039	8.435	0.070	0.070	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.004	-0.008	9.287	0.089	0.089	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.042	-0.008	11.577	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.016	0.005	14.639	0.002	0.002	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.006	0.000	16.147	0.012	0.012	0.000	0.000	0.000	0.000
88	A	96	PHE	0	-0.051	-0.021	17.236	0.006	0.006	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.042	0.018	20.514	0.006	0.006	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.031	-0.027	21.534	0.003	0.003	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.857	0.931	23.968	0.017	0.017	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.830	-0.892	26.272	0.008	0.008	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.023	0.003	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.815	0.888	28.077	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	103	PHE	0	0.029	0.013	27.196	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.043	-0.022	30.090	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.858	0.923	31.339	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	106	PRO	0	-0.016	0.012	31.295	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.020	0.008	26.693	0.005	0.005	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.007	-0.006	30.100	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.019	-0.004	29.848	0.004	0.004	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.024	0.009	29.481	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.811	-0.870	28.135	0.049	0.049	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.043	-0.035	23.088	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.008	-0.002	21.797	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.037	0.011	19.814	0.011	0.011	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.009	0.003	17.602	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	116	SER	0	0.012	0.024	17.713	0.026	0.026	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.009	0.001	15.643	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.864	-0.932	16.972	0.127	0.127	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.007	0.018	15.705	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.008	-0.015	18.538	0.006	0.006	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.804	-0.876	21.509	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.809	0.895	18.401	0.008	0.008	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.073	-0.032	22.050	0.002	0.002	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.815	-0.890	22.528	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	125	PHE	0	-0.050	-0.017	22.207	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.760	-0.853	21.848	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.814	-0.893	23.248	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	128	LYS	1	0.781	0.873	19.358	0.106	0.106	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.057	-0.051	18.184	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.076	0.031	18.575	0.015	0.015	0.000	0.000	0.000	0.000
123	A	131	VAL	0	-0.031	-0.006	18.655	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.001	-0.006	16.202	0.015	0.015	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.042	-0.058	18.438	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	134	TYR	0	0.024	0.011	13.074	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.855	0.915	19.219	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.009	-0.007	18.379	0.012	0.012	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.846	-0.898	21.180	0.067	0.067	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.024	0.013	21.461	0.014	0.014	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.865	0.923	22.952	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	140	ASN	0	0.023	-0.002	24.379	0.007	0.007	0.000	0.000	0.000	0.000
133	A	141	GLN	0	0.049	0.002	26.738	0.007	0.007	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.733	0.845	27.688	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.012	0.013	28.293	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.844	-0.890	29.315	0.043	0.043	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.006	0.003	26.191	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.002	-0.002	26.334	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.017	0.016	23.732	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	148	THR	0	0.016	0.000	25.364	0.012	0.012	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.003	-0.001	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.023	0.002	23.147	0.009	0.009	0.000	0.000	0.000	0.000
143	A	151	TYR	0	0.034	0.015	14.933	0.003	0.003	0.000	0.000	0.000	0.000
144	A	152	SER	0	0.043	0.021	18.982	0.007	0.007	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.014	0.018	15.126	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.008	0.007	16.992	0.018	0.018	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.019	-0.015	13.033	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.915	0.942	12.458	0.305	0.305	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.791	0.876	14.689	0.081	0.081	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.042	-0.047	15.143	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.060	-0.015	14.678	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)