FMO DATABASE

FMODB ID: G69Y1

Calculation Name: 1P8C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P8C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1V5

Base Structure: X-ray

Registration Date: 2023-09-20

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-845607.95055
FMO2-HF: Nuclear repulsion	801219.517861
FMO2-HF: Total energy	-44388.432689
FMO2-MP2: Total energy	-44516.532285

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-98.065	-90.985	5.873	-5.157	-7.795	-0.014

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.018 / q_NPA : 0.985

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	12	GLU	-1	-0.781	-0.867	3.010	-28.077	-25.563	0.078	-1.019	-1.572	0.001
4	A	13	LEU	0	0.022	0.011	1.848	1.773	2.478	5.431	-2.382	-3.754	0.000
5	A	14	ASN	0	0.016	-0.001	3.891	1.058	1.457	0.003	-0.136	-0.266	0.000
6	A	15	GLU	-1	-0.806	-0.885	6.119	-22.294	-22.294	0.000	0.000	0.000	0.000
7	A	16	LYS	1	0.812	0.877	5.863	28.297	28.297	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.008	0.003	7.519	1.848	1.848	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.003	0.003	9.620	2.158	2.158	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.114	-0.057	11.327	1.576	1.576	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.913	0.947	12.343	16.679	16.679	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.025	0.040	13.647	0.574	0.574	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.015	-0.017	14.901	0.981	0.981	0.000	0.000	0.000	0.000
14	A	23	LEU	0	0.041	0.009	17.376	-0.558	-0.558	0.000	0.000	0.000	0.000
15	A	24	ASN	0	0.044	-0.003	19.242	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	25	THR	0	0.035	0.033	12.929	0.143	0.143	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.955	0.986	14.474	14.277	14.277	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.948	0.969	15.773	11.537	11.537	0.000	0.000	0.000	0.000
19	A	28	PHE	0	0.010	0.007	13.818	0.278	0.278	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.037	-0.006	8.219	-0.454	-0.454	0.000	0.000	0.000	0.000
21	A	30	ASN	0	-0.022	0.012	13.533	-1.022	-1.022	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.003	0.007	16.191	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.889	-0.950	11.541	-21.634	-21.634	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.036	0.028	12.996	-0.323	-0.323	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.059	-0.057	14.445	0.405	0.405	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.021	-0.010	16.697	0.392	0.392	0.000	0.000	0.000	0.000
27	A	36	TYR	0	0.002	0.010	13.713	0.419	0.419	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.924	0.982	16.402	15.678	15.678	0.000	0.000	0.000	0.000
29	A	38	PRO	0	0.032	0.017	19.936	0.333	0.333	0.000	0.000	0.000	0.000
30	A	39	GLY	0	-0.010	-0.013	23.193	0.189	0.189	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.911	0.961	26.188	9.633	9.633	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.010	0.022	24.620	0.195	0.195	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.773	-0.866	23.124	-13.287	-13.287	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.043	-0.002	18.767	0.009	0.009	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.887	0.939	18.784	13.006	13.006	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.015	-0.050	19.120	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.806	0.891	19.232	13.642	13.642	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.782	-0.878	13.722	-22.232	-22.232	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.048	0.027	15.365	-1.062	-1.062	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.042	-0.016	17.562	0.102	0.102	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.011	0.017	15.051	0.031	0.031	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.013	0.019	12.226	-1.064	-1.064	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.028	0.026	14.464	-0.235	-0.235	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.004	0.008	16.796	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.016	-0.039	12.092	-0.325	-0.325	0.000	0.000	0.000	0.000
46	A	55	THR	0	-0.009	-0.026	13.788	-1.231	-1.231	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.043	-0.017	15.422	0.339	0.339	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.078	-0.033	15.803	0.525	0.525	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.895	0.962	14.603	16.108	16.108	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.023	-0.002	6.005	-3.109	-3.109	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.732	-0.854	7.672	-29.079	-29.079	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.914	-0.954	3.020	-72.264	-69.144	0.363	-1.585	-1.898	-0.015
53	A	63	ILE	0	0.009	0.005	8.657	0.404	0.404	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.885	0.941	4.124	44.258	44.454	-0.001	-0.017	-0.178	0.000
55	A	65	TYR	0	-0.012	0.000	5.881	0.590	0.590	0.000	0.000	0.000	0.000
56	A	66	HIS	1	0.862	0.905	6.850	26.075	26.075	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.029	0.037	8.807	1.869	1.869	0.000	0.000	0.000	0.000
58	A	68	VAL	0	0.008	0.014	6.107	1.337	1.337	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.715	0.846	9.141	23.625	23.625	0.000	0.000	0.000	0.000
60	A	70	CYS	0	-0.032	-0.015	11.986	2.066	2.066	0.000	0.000	0.000	0.000
61	A	71	VAL	0	0.021	0.019	11.684	1.212	1.212	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.036	-0.030	10.804	1.335	1.335	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.878	-0.930	14.120	-17.057	-17.057	0.000	0.000	0.000	0.000
64	A	74	GLY	0	-0.061	-0.030	17.037	1.156	1.156	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.059	-0.031	16.988	0.416	0.416	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.014	-0.006	17.738	-0.780	-0.780	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.763	-0.882	16.569	-17.868	-17.868	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.873	-0.917	18.674	-13.580	-13.580	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.758	-0.858	20.641	-13.563	-13.563	0.000	0.000	0.000	0.000
70	A	80	ILE	0	-0.037	-0.027	14.692	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.008	-0.016	18.349	-0.491	-0.491	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.934	-0.951	20.138	-11.560	-11.560	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.062	-0.022	18.875	0.262	0.262	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.023	-0.028	15.043	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.874	-0.938	19.214	-13.068	-13.068	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.031	-0.009	22.684	0.449	0.449	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.029	-0.025	18.881	0.207	0.207	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.019	-0.019	20.862	0.103	0.103	0.000	0.000	0.000	0.000
79	A	89	VAL	0	-0.032	-0.012	22.065	0.332	0.332	0.000	0.000	0.000	0.000
80	A	90	VAL	0	-0.049	-0.012	23.829	0.344	0.344	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.019	-0.010	21.676	0.158	0.158	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.034	0.023	22.745	0.116	0.116	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.049	-0.007	22.545	-0.652	-0.652	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.035	-0.016	20.686	-0.469	-0.469	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.014	0.007	17.800	-0.880	-0.880	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.036	0.027	17.463	-0.920	-0.920	0.000	0.000	0.000	0.000
87	A	97	PRO	0	-0.071	-0.036	16.675	-0.509	-0.509	0.000	0.000	0.000	0.000
88	A	98	HIS	0	0.040	-0.002	12.615	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.039	0.045	13.482	-1.150	-1.150	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.936	0.964	15.163	15.528	15.528	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.799	0.868	10.491	23.846	23.846	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.000	0.018	10.416	-2.295	-2.295	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.021	0.003	11.701	-0.750	-0.750	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.003	0.004	12.693	0.088	0.088	0.000	0.000	0.000	0.000
95	A	105	PHE	0	-0.003	-0.008	4.110	-2.854	-2.708	-0.001	-0.018	-0.127	0.000
96	A	106	LEU	0	0.001	-0.006	9.349	-0.869	-0.869	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.906	-0.951	11.586	-18.125	-18.125	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.966	-0.983	7.968	-33.379	-33.379	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.056	-0.044	6.884	-1.216	-1.216	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.755	0.844	10.826	19.370	19.370	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.976	-0.974	13.678	-15.597	-15.597	0.000	0.000	0.000	0.000
102	A	112	MET	0	-0.025	-0.011	8.281	-1.637	-1.637	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.848	-0.900	13.125	-17.865	-17.865	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.911	0.969	14.584	15.561	15.561	0.000	0.000	0.000	0.000
105	A	115	ASN	0	-0.103	-0.052	15.738	1.885	1.885	0.000	0.000	0.000	0.000
106	A	116	GLY	0	-0.008	-0.005	16.855	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.905	-0.953	10.682	-25.075	-25.075	0.000	0.000	0.000	0.000
108	A	118	THR	0	-0.070	-0.036	11.695	0.030	0.030	0.000	0.000	0.000	0.000
109	A	119	ILE	0	0.070	0.035	8.156	-2.361	-2.361	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.039	-0.004	7.340	1.298	1.298	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)