FMO DATABASE

FMODB ID: LNJ69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-738017.56794
FMO2-HF: Nuclear repulsion	698039.160913
FMO2-HF: Total energy	-39978.407027
FMO2-MP2: Total energy	-40092.366035

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.
-12.526	-9.801	6.139	-5.007	-3.856	-0.013

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 : -0.022 / q_NPA : -0.018

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	-0.011	-0.007	3.857	2.303	3.960	-0.016	-0.836	-0.805	0.004
4	A	15	TYR	0	0.030	0.005	5.724	0.330	0.330	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.015	-0.028	8.964	0.288	0.288	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.023	0.007	12.286	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	18	ALA	0	-0.011	-0.014	15.751	0.057	0.057	0.000	0.000	0.000	0.000
8	A	19	CYS	0	0.000	0.018	18.623	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.011	-0.011	21.629	0.011	0.011	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.935	0.961	24.548	0.143	0.143	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.045	-0.033	28.152	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	23	ILE	0	-0.036	-0.008	30.555	0.017	0.017	0.000	0.000	0.000	0.000
13	A	24	SER	0	0.000	0.020	32.855	0.007	0.007	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.902	-0.954	34.730	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.959	0.992	34.667	0.200	0.200	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.734	-0.868	36.560	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	28	LEU	0	0.027	0.020	31.087	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.030	-0.038	32.817	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.971	-0.986	33.593	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	31	ILE	0	0.005	0.003	29.758	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	32	MET	0	0.014	0.005	26.108	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	33	LYS	1	0.887	0.948	28.980	0.186	0.186	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.806	-0.881	29.283	-0.297	-0.297	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.028	0.001	23.365	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.818	0.900	24.041	0.365	0.365	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.840	0.918	25.792	0.270	0.270	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.026	-0.004	21.892	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.783	-0.864	20.882	-0.535	-0.535	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.904	-0.929	21.147	-0.487	-0.487	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.854	-0.927	22.282	-0.525	-0.525	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.052	-0.034	17.772	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	43	ASN	0	-0.058	-0.060	16.971	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.774	0.878	17.188	0.454	0.454	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.818	-0.910	16.343	-0.892	-0.892	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.914	-0.967	14.045	-1.090	-1.090	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.021	-0.010	11.111	-0.171	-0.171	0.000	0.000	0.000	0.000
37	A	48	CYS	0	-0.088	-0.029	10.706	-0.422	-0.422	0.000	0.000	0.000	0.000
38	A	49	ILE	0	0.004	0.027	6.622	0.053	0.053	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.005	-0.016	11.021	0.291	0.291	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.007	0.010	13.776	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	52	HIS	0	-0.059	-0.024	16.686	0.107	0.107	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.041	0.017	19.626	0.010	0.010	0.000	0.000	0.000	0.000
43	A	54	TYR	0	-0.027	-0.024	21.563	0.017	0.017	0.000	0.000	0.000	0.000
44	A	55	PRO	0	0.013	0.008	25.279	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.013	0.004	25.354	0.006	0.006	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.858	-0.942	28.975	-0.127	-0.127	0.000	0.000	0.000	0.000
47	A	58	PRO	0	0.020	-0.007	32.688	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.033	-0.020	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.894	-0.930	30.947	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.782	0.888	32.277	0.151	0.151	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.856	0.918	27.187	0.122	0.122	0.000	0.000	0.000	0.000
52	A	63	ILE	0	-0.032	-0.013	24.039	0.002	0.002	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.025	0.011	20.831	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.023	-0.015	18.204	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	66	TRP	0	-0.022	-0.015	16.004	0.021	0.021	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.828	-0.931	12.977	-0.904	-0.904	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.017	0.002	8.003	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	69	TRP	0	-0.037	-0.036	8.270	0.132	0.132	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.860	-0.935	6.334	-5.844	-5.844	0.000	0.000	0.000	0.000
60	A	71	ASN	0	-0.026	-0.017	4.819	-2.086	-2.088	-0.001	-0.013	0.017	0.000
61	A	72	GLU	-1	-0.789	-0.903	5.953	0.033	0.033	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.925	-0.980	8.431	-1.488	-1.488	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.030	0.032	9.819	0.304	0.304	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.026	0.025	10.013	0.261	0.261	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.931	0.957	12.710	0.845	0.845	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.003	-0.001	13.510	0.128	0.128	0.000	0.000	0.000	0.000
67	A	78	HIS	1	0.937	0.986	15.252	0.919	0.919	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.047	-0.023	16.300	0.082	0.082	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.093	-0.047	19.254	0.075	0.075	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.897	0.978	18.041	0.857	0.857	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.891	0.907	22.127	0.340	0.340	0.000	0.000	0.000	0.000
72	A	83	HIS	0	0.021	-0.001	20.127	0.081	0.081	0.000	0.000	0.000	0.000
73	A	84	THR	0	-0.006	-0.016	20.228	0.016	0.016	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.003	0.000	23.153	0.039	0.039	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.831	-0.886	25.642	-0.280	-0.280	0.000	0.000	0.000	0.000
76	A	87	VAL	0	0.015	0.011	25.545	0.027	0.027	0.000	0.000	0.000	0.000
77	A	88	GLN	0	-0.010	-0.003	23.743	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.850	0.908	26.878	0.291	0.291	0.000	0.000	0.000	0.000
79	A	90	GLN	0	-0.078	-0.038	30.078	0.033	0.033	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.966	-0.965	30.004	-0.170	-0.170	0.000	0.000	0.000	0.000
81	A	92	LEU	0	-0.002	-0.010	29.342	0.014	0.014	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.016	-0.026	25.926	0.004	0.004	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.856	-0.904	25.952	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.023	-0.020	20.142	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.909	-0.946	23.433	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	97	TRP	0	0.016	-0.012	18.679	0.022	0.022	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.020	-0.016	14.601	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	99	MET	0	-0.028	-0.002	14.874	0.056	0.056	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.834	0.902	10.299	0.735	0.735	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.023	-0.018	8.749	0.369	0.369	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.028	0.015	3.727	-2.275	-2.103	0.001	-0.057	-0.115	0.000
92	A	103	VAL	0	0.019	0.013	4.459	0.906	1.188	-0.001	-0.071	-0.211	0.000
93	A	104	ASN	0	0.037	0.022	1.909	-5.555	-4.939	6.156	-4.030	-2.742	-0.017

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