FMO DATABASE

FMODB ID: G6G61

Calculation Name: 4O00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O00

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-19

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-743719.095793
FMO2-HF: Nuclear repulsion	704081.492414
FMO2-HF: Total energy	-39637.603379
FMO2-MP2: Total energy	-39753.120387

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-37.179	-32.345	13.855	-8.87	-9.819	0.004

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.005

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

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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	5	ARG	1	0.850	0.888	3.327	0.730	3.460	0.026	-1.533	-1.224	0.000
4	A	6	PRO	0	-0.008	0.012	6.031	-0.425	-0.425	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.026	-0.026	7.878	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.024	0.005	11.357	0.123	0.123	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.038	-0.010	14.237	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.013	0.001	16.027	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.034	-0.041	19.249	0.038	0.038	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.012	0.016	21.886	0.034	0.034	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.037	-0.016	23.392	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.008	-0.019	26.589	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.052	-0.044	29.328	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.880	-0.936	32.221	0.046	0.046	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.017	0.000	33.776	0.000	0.000	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.011	-0.001	35.251	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.020	-0.030	37.381	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.026	0.005	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.054	-0.035	32.979	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.043	0.024	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.043	-0.017	27.231	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.032	0.013	24.654	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.960	0.984	23.837	0.022	0.022	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.009	0.016	17.530	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.866	-0.918	19.417	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.004	-0.011	14.393	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.015	-0.008	11.147	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.003	0.011	13.068	0.037	0.037	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.802	0.885	7.427	2.991	2.991	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.772	-0.887	6.249	-0.458	-0.458	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.032	0.023	4.393	0.236	0.330	-0.001	-0.022	-0.071	0.000
32	A	34	GLY	0	-0.013	-0.013	2.691	-8.700	-5.875	1.827	-2.031	-2.622	-0.023
33	A	35	SER	0	-0.068	-0.063	2.533	4.130	5.647	1.931	-1.472	-1.975	-0.015
34	A	36	PRO	0	-0.003	0.011	4.143	-1.077	-1.014	0.001	-0.028	-0.036	0.000
35	A	37	ILE	0	-0.016	0.005	7.886	0.341	0.341	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.008	-0.002	8.984	0.065	0.065	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.019	-0.013	11.455	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.007	0.001	13.051	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.020	-0.012	14.250	0.058	0.058	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.030	0.020	17.592	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.835	-0.883	20.128	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.877	0.941	23.121	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.024	0.003	26.781	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.762	-0.879	29.259	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.819	-0.920	32.610	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.016	0.006	33.973	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.772	0.874	32.560	0.053	0.053	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.815	-0.896	27.371	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.052	-0.028	27.601	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.032	-0.039	24.150	0.022	0.022	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.006	0.004	25.445	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.903	0.940	16.133	-0.231	-0.231	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.052	-0.023	22.865	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.033	-0.015	18.635	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.037	0.022	20.949	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.872	0.938	19.604	-0.375	-0.375	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.021	0.037	13.117	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.010	0.003	17.291	0.026	0.026	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.002	0.003	16.020	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.857	-0.932	17.018	0.334	0.334	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.011	-0.012	17.482	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.037	-0.041	20.459	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.020	0.007	22.996	0.030	0.030	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.914	0.983	24.889	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.031	0.021	26.388	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.004	-0.014	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.014	0.009	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.071	-0.017	31.473	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.869	-0.928	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.860	0.890	38.494	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.038	-0.015	40.827	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.049	-0.020	37.725	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.807	0.887	35.999	0.068	0.068	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.017	0.000	30.876	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.002	0.026	28.389	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.032	-0.012	25.690	0.019	0.019	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.840	0.892	20.932	0.176	0.176	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.005	0.000	17.550	0.042	0.042	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.052	0.019	13.994	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.011	-0.008	11.255	0.118	0.118	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.858	-0.939	9.820	0.438	0.438	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.007	-0.017	3.818	0.891	1.014	0.000	-0.030	-0.093	0.000
83	A	85	LYS	1	0.906	0.924	1.837	-32.823	-35.957	9.946	-3.472	-3.340	0.042
84	A	86	ALA	0	-0.034	-0.003	2.959	-0.320	0.277	0.126	-0.278	-0.445	0.000
85	A	87	GLY	0	-0.001	0.001	4.866	-1.310	-1.291	-0.001	-0.004	-0.013	0.000
86	A	88	VAL	0	-0.006	-0.001	7.944	0.086	0.086	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.003	-0.002	10.593	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.812	-0.873	11.281	-0.907	-0.907	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.016	0.012	14.518	0.018	0.018	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.036	-0.040	17.344	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.900	-0.943	19.119	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.028	-0.004	22.536	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.013	0.008	25.082	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.004	-0.006	27.524	0.013	0.013	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.002	-0.011	31.091	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.042	-0.015	30.538	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.006	-0.012	34.248	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.004	0.015	36.112	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.823	-0.920	37.531	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.824	-0.893	39.662	0.014	0.014	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.030	-0.010	40.260	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.014	-0.002	42.218	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)