FMO DATABASE

FMODB ID: 98G22

Calculation Name: 1Q8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q8B

Chain ID: A

ChEMBL ID:

UniProt ID: O31641

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-738494.550647
FMO2-HF: Nuclear repulsion	698516.002121
FMO2-HF: Total energy	-39978.548526
FMO2-MP2: Total energy	-40092.498747

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:12:SER)

Summations of interaction energy for fragment #1(A:12:SER)

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.
-11.599	-8.135	3.295	-3.401	-3.358	-0.011

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.017

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	14	HIS	0	0.010	0.000	3.871	2.195	3.972	-0.014	-0.925	-0.839	0.004
4	A	15	TYR	0	0.017	-0.005	5.793	0.266	0.266	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.013	-0.021	9.220	0.280	0.280	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.035	-0.017	12.583	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	18	ALA	0	-0.015	-0.007	16.089	0.057	0.057	0.000	0.000	0.000	0.000
8	A	19	CYS	0	-0.044	-0.006	19.166	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.008	0.004	22.167	0.007	0.007	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.894	0.942	24.942	0.131	0.131	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.041	-0.031	28.537	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	23	ILE	0	-0.076	-0.032	30.932	0.016	0.016	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.020	0.015	33.181	0.006	0.006	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.859	-0.946	35.186	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.913	0.979	34.697	0.194	0.194	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.754	-0.863	36.924	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	28	LEU	0	0.021	0.016	31.483	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.024	-0.041	32.915	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.918	-0.952	33.998	-0.179	-0.179	0.000	0.000	0.000	0.000
20	A	31	ILE	0	0.020	0.020	29.652	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	32	MET	0	0.016	0.008	26.310	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.865	0.931	29.292	0.180	0.180	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.809	-0.876	29.462	-0.282	-0.282	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.041	-0.002	23.330	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.773	0.890	24.314	0.363	0.363	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.818	0.895	26.089	0.259	0.259	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.030	-0.005	21.834	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.772	-0.877	21.160	-0.518	-0.518	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.877	-0.910	21.477	-0.474	-0.474	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.855	-0.922	22.483	-0.511	-0.511	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.039	-0.029	17.716	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	43	ASN	0	-0.042	-0.040	17.242	-0.215	-0.215	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.764	0.869	17.943	0.467	0.467	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.798	-0.898	16.007	-0.847	-0.847	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.923	-0.974	14.121	-1.085	-1.085	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.013	0.003	10.822	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	48	CYS	0	-0.090	-0.042	10.454	-0.379	-0.379	0.000	0.000	0.000	0.000
38	A	49	ILE	0	-0.009	0.010	6.642	0.053	0.053	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.010	-0.021	11.105	0.281	0.281	0.000	0.000	0.000	0.000
40	A	51	PHE	0	-0.008	0.003	13.969	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	52	HIS	0	-0.022	-0.009	16.693	0.106	0.106	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.033	0.018	19.713	0.009	0.009	0.000	0.000	0.000	0.000
43	A	54	TYR	0	-0.024	-0.019	22.077	0.012	0.012	0.000	0.000	0.000	0.000
44	A	55	PRO	0	0.021	0.009	25.606	0.002	0.002	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.017	-0.007	25.826	0.003	0.003	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.868	-0.947	29.475	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	58	PRO	0	-0.002	-0.016	33.242	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.031	-0.015	35.522	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.887	-0.925	31.467	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.793	0.887	32.612	0.145	0.145	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.848	0.916	27.638	0.114	0.114	0.000	0.000	0.000	0.000
52	A	63	ILE	0	-0.024	-0.013	24.185	0.001	0.001	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.018	0.019	21.211	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.012	-0.011	18.423	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	66	TRP	0	-0.020	-0.022	16.233	0.031	0.031	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.832	-0.927	13.095	-0.852	-0.852	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.016	-0.002	8.370	0.018	0.018	0.000	0.000	0.000	0.000
58	A	69	TRP	0	-0.026	-0.024	8.438	0.157	0.157	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.865	-0.934	6.088	-5.642	-5.642	0.000	0.000	0.000	0.000
60	A	71	ASN	0	-0.033	-0.033	4.319	-2.538	-2.556	-0.001	-0.024	0.044	0.000
61	A	72	GLU	-1	-0.757	-0.878	5.897	0.126	0.126	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.925	-0.975	8.410	-1.304	-1.304	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.033	0.032	9.549	0.275	0.275	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.020	0.023	9.878	0.248	0.248	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.908	0.958	11.410	0.860	0.860	0.000	0.000	0.000	0.000
66	A	77	ILE	0	0.012	-0.001	13.146	0.115	0.115	0.000	0.000	0.000	0.000
67	A	78	HIS	1	0.920	0.985	15.015	0.877	0.877	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.026	-0.012	16.650	0.077	0.077	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.107	-0.061	18.821	0.068	0.068	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.892	0.980	17.780	0.818	0.818	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.883	0.907	22.013	0.323	0.323	0.000	0.000	0.000	0.000
72	A	83	HIS	0	0.026	0.002	19.819	0.079	0.079	0.000	0.000	0.000	0.000
73	A	84	THR	0	-0.001	-0.010	20.132	0.017	0.017	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.005	0.009	23.139	0.041	0.041	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.807	-0.887	25.704	-0.263	-0.263	0.000	0.000	0.000	0.000
76	A	87	VAL	0	-0.001	0.008	25.776	0.025	0.025	0.000	0.000	0.000	0.000
77	A	88	GLN	0	-0.004	-0.004	23.804	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.840	0.895	26.996	0.272	0.272	0.000	0.000	0.000	0.000
79	A	90	GLN	0	-0.083	-0.046	30.280	0.030	0.030	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.949	-0.966	30.440	-0.157	-0.157	0.000	0.000	0.000	0.000
81	A	92	LEU	0	-0.001	-0.003	29.459	0.011	0.011	0.000	0.000	0.000	0.000
82	A	93	THR	0	0.011	-0.006	26.510	0.005	0.005	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.842	-0.897	26.450	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.021	-0.027	20.642	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.859	-0.922	23.799	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	97	TRP	0	0.009	-0.007	19.108	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.010	-0.009	14.911	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	99	MET	0	-0.042	-0.010	15.289	0.057	0.057	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.823	0.888	10.623	0.617	0.617	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.012	-0.009	9.197	0.332	0.332	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.030	0.005	4.399	-1.733	-1.684	-0.001	-0.008	-0.039	0.000
92	A	103	VAL	0	0.007	0.014	4.450	0.943	1.181	-0.001	-0.049	-0.188	0.000
93	A	104	ASN	0	0.028	0.017	2.406	-4.946	-3.528	3.312	-2.395	-2.336	-0.015

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)