FMO DATABASE

FMODB ID: 22Z4R

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	OptHSide
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	-1350055.357981
FMO2-HF: Nuclear repulsion	1292082.081075
FMO2-HF: Total energy	-57973.276906
FMO2-MP2: Total energy	-58146.108532

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.
-4.931	1.443	2.606	-3.377	-5.604	-0.021

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 : 0.001 / q_NPA : -0.003

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	0.005	0.006	3.843	-1.188	-0.037	-0.013	-0.655	-0.482	0.003
4	A	12	PRO	0	-0.011	0.009	5.807	0.020	0.020	0.000	0.000	0.000	0.000
5	A	13	ILE	0	0.005	0.015	6.919	0.160	0.160	0.000	0.000	0.000	0.000
6	A	14	TYR	0	0.033	0.028	9.601	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	15	PHE	0	0.016	-0.001	12.919	0.038	0.038	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.806	-0.899	16.062	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	17	SER	0	-0.044	-0.019	13.047	0.000	0.000	0.000	0.000	0.000	0.000
10	A	18	ILE	0	-0.010	0.016	11.915	0.030	0.030	0.000	0.000	0.000	0.000
11	A	19	GLN	0	-0.053	-0.022	15.669	0.012	0.012	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.008	-0.027	18.430	0.013	0.013	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.011	0.010	20.551	0.004	0.004	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.884	-0.922	13.735	0.021	0.021	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.864	0.918	16.637	-0.115	-0.115	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.063	-0.022	11.706	0.035	0.035	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.859	-0.952	14.091	0.147	0.147	0.000	0.000	0.000	0.000
18	A	26	GLY	0	-0.003	0.007	14.087	0.062	0.062	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.045	-0.020	14.262	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.013	-0.015	16.120	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.880	0.936	18.324	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.024	-0.022	21.170	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.055	0.009	24.669	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	32	THR	0	0.048	0.013	25.484	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.901	-0.952	27.978	0.033	0.033	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.041	0.010	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.801	-0.879	23.522	0.065	0.065	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.032	-0.007	26.152	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.061	0.012	29.251	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	38	THR	0	-0.037	-0.018	24.204	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.013	-0.015	24.219	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.022	0.012	27.083	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	41	TYR	0	-0.025	-0.029	29.023	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.048	-0.015	23.288	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.008	-0.014	27.434	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	44	ALA	0	-0.051	-0.017	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.940	-0.956	32.319	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	46	PHE	0	-0.037	-0.024	33.530	0.003	0.003	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.031	0.022	35.607	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	PRO	0	0.068	0.014	37.076	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.050	-0.019	37.232	0.002	0.002	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.080	-0.063	33.411	0.000	0.000	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.028	0.009	34.465	0.002	0.002	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.870	-0.914	37.016	0.012	0.012	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.017	-0.003	39.792	0.001	0.001	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.777	-0.879	41.751	0.020	0.020	0.000	0.000	0.000	0.000
47	A	55	PHE	0	-0.033	-0.001	41.583	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.045	0.016	40.237	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.795	0.904	42.156	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.827	0.911	45.085	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	59	THR	0	-0.037	-0.020	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.007	-0.010	41.488	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.035	0.006	37.631	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.010	0.028	40.938	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.902	0.935	38.366	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	64	PRO	0	0.050	0.026	36.204	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.050	-0.025	33.709	0.004	0.004	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.040	0.018	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.043	0.021	28.685	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.040	0.015	28.139	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	MET	0	0.031	-0.002	25.484	0.003	0.003	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.006	0.040	23.405	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.003	-0.009	23.187	0.005	0.005	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.004	0.000	22.263	0.008	0.008	0.000	0.000	0.000	0.000
65	A	73	SER	0	0.003	-0.015	20.105	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.021	-0.012	18.497	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.035	-0.006	17.936	0.017	0.017	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.019	-0.009	16.779	0.014	0.014	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.026	0.028	14.357	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	78	MET	0	-0.048	-0.010	13.128	0.016	0.016	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.019	-0.013	13.303	0.064	0.064	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.863	-0.944	10.222	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	81	GLN	0	-0.015	0.003	8.685	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.007	0.005	7.762	0.196	0.196	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.003	0.008	6.537	0.318	0.318	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.042	0.006	4.678	-0.212	-0.068	-0.001	-0.015	-0.128	0.000
77	A	85	SER	0	-0.094	-0.036	2.902	-3.467	-1.593	0.259	-0.833	-1.301	-0.007
78	A	86	ASN	0	-0.055	-0.038	3.224	3.058	4.086	0.270	-0.440	-0.859	-0.003
79	A	87	TYR	0	-0.028	-0.017	3.118	-1.577	-0.682	0.377	-0.490	-0.782	-0.004
80	A	88	ASP	-1	-0.799	-0.867	2.612	-3.415	-2.132	1.698	-1.078	-1.903	-0.010
81	A	89	VAL	0	0.035	-0.010	3.427	0.532	0.531	0.016	0.134	-0.149	0.000
82	A	90	SER	0	-0.029	-0.015	6.304	0.259	0.259	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.062	-0.051	8.486	0.099	0.099	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.006	0.001	9.189	0.102	0.102	0.000	0.000	0.000	0.000
85	A	93	ILE	0	-0.036	-0.008	11.473	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.005	0.001	14.568	0.008	0.008	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.009	0.002	16.664	0.007	0.007	0.000	0.000	0.000	0.000
88	A	96	PHE	0	-0.035	-0.011	17.961	0.007	0.007	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.053	0.024	21.099	0.006	0.006	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.023	-0.024	21.654	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.930	0.979	24.236	0.035	0.035	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.838	-0.903	26.535	0.002	0.002	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.050	0.032	25.682	0.002	0.002	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.812	0.894	28.209	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	103	PHE	0	0.010	-0.006	27.742	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.033	-0.012	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.912	0.956	31.839	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	106	PRO	0	-0.030	0.005	31.865	0.000	0.000	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.021	0.012	27.686	0.004	0.004	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.004	-0.017	31.039	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.023	-0.013	30.841	0.005	0.005	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.022	0.027	30.349	0.003	0.003	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.825	-0.885	29.049	0.071	0.071	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.035	-0.030	23.782	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.027	-0.012	22.610	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.030	0.004	20.588	0.016	0.016	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.003	-0.008	18.437	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.002	0.019	17.608	0.023	0.023	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.006	-0.003	15.795	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.864	-0.922	17.115	0.079	0.079	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.001	0.020	16.470	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.002	-0.020	19.152	0.007	0.007	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.857	-0.915	21.905	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.799	0.904	18.553	0.094	0.094	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.055	-0.025	22.369	0.005	0.005	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.848	-0.900	22.654	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	125	PHE	0	-0.069	-0.029	22.330	0.008	0.008	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.754	-0.863	22.146	-0.148	-0.148	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.830	-0.896	23.493	-0.134	-0.134	0.000	0.000	0.000	0.000
120	A	128	LYS	1	0.816	0.884	19.621	0.148	0.148	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.053	-0.049	18.161	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.088	0.041	18.525	0.019	0.019	0.000	0.000	0.000	0.000
123	A	131	VAL	0	-0.027	-0.007	18.605	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.003	0.002	16.390	0.013	0.013	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.049	-0.057	19.070	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	134	TYR	0	0.007	-0.002	13.810	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	LYS	1	0.867	0.916	19.899	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.024	-0.018	18.778	0.011	0.011	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.842	-0.908	21.281	0.058	0.058	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.025	0.010	21.881	0.014	0.014	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.887	0.933	23.830	-0.101	-0.101	0.000	0.000	0.000	0.000
132	A	140	ASN	0	-0.010	-0.015	25.103	0.011	0.011	0.000	0.000	0.000	0.000
133	A	141	GLN	0	0.068	0.007	27.428	0.006	0.006	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.755	0.872	28.390	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.019	0.013	28.359	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.843	-0.881	29.417	0.053	0.053	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.011	-0.006	26.561	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.004	-0.016	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.001	0.012	24.268	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.001	-0.009	25.679	0.009	0.009	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.029	0.005	23.607	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.033	0.008	23.661	0.005	0.005	0.000	0.000	0.000	0.000
143	A	151	TYR	0	0.033	0.011	15.487	0.005	0.005	0.000	0.000	0.000	0.000
144	A	152	SER	0	0.025	0.017	19.686	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.004	0.008	15.257	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.002	0.011	17.157	0.007	0.007	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.011	-0.009	13.035	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.930	0.945	12.439	0.396	0.396	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.783	0.879	14.689	0.122	0.122	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.073	-0.058	15.388	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.044	-0.006	15.096	0.031	0.031	0.000	0.000	0.000	0.000

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