FMO DATABASE

FMODB ID: N964Q

Calculation Name: 3R0E-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3R0E

Chain ID: A

ChEMBL ID:
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UniProt ID: B5LYJ9

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-781093.0105
FMO2-HF: Nuclear repulsion	739379.384424
FMO2-HF: Total energy	-41713.626075
FMO2-MP2: Total energy	-41835.378926

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:1:LEU)

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

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.
-6.652	-2.927	9.059	-3.9	-8.886	-0.02

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.015

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	3	THR	0	-0.033	-0.003	3.802	-1.623	1.551	-0.028	-1.791	-1.356	0.002
4	A	4	ASN	0	0.033	0.027	6.540	0.005	0.005	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.020	-0.028	8.647	0.184	0.184	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.016	0.023	6.410	-0.358	-0.358	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.009	-0.015	9.208	0.260	0.260	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.035	0.021	11.592	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.020	-0.007	13.604	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.013	0.003	8.257	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.023	-0.023	7.416	0.241	0.241	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.039	-0.007	2.564	-1.613	-1.114	0.279	-0.228	-0.550	-0.001
13	A	13	ASP	-1	-0.846	-0.935	4.404	0.709	0.822	-0.001	-0.006	-0.107	0.000
14	A	14	THR	0	-0.005	-0.034	5.294	1.084	1.084	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.858	-0.925	5.685	1.794	1.794	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.023	0.009	2.522	2.516	2.389	3.930	-2.134	-1.669	0.002
17	A	17	HIS	0	-0.046	-0.043	2.184	-6.939	-8.269	4.524	1.239	-4.433	-0.014
18	A	18	LEU	0	-0.047	-0.017	2.988	-4.286	-2.890	0.355	-0.980	-0.771	-0.009
19	A	19	LYS	1	0.888	0.938	5.723	0.246	0.246	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.067	-0.053	7.988	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.035	0.028	11.596	0.052	0.052	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.880	-0.937	12.446	0.128	0.128	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.064	-0.007	12.783	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.831	-0.937	7.253	0.715	0.715	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.055	-0.033	8.216	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.078	0.034	6.449	0.198	0.198	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.053	-0.010	6.664	-0.655	-0.655	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.024	0.020	8.187	0.372	0.372	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.831	-0.928	10.270	0.722	0.722	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.970	-0.984	11.791	0.366	0.366	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.131	-0.059	12.341	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.023	0.045	14.389	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.009	0.013	9.335	0.109	0.109	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.010	-0.005	11.455	-0.131	-0.131	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.011	0.005	11.467	0.082	0.082	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.004	-0.013	10.058	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.030	-0.040	13.700	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.048	0.024	16.015	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.111	-0.046	17.292	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.011	0.006	13.595	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.022	0.002	15.720	0.056	0.056	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.007	0.006	15.400	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.055	-0.015	17.057	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.027	-0.045	15.884	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.048	0.025	17.568	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.088	-0.053	18.141	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.045	-0.017	18.886	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.016	0.000	17.911	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.884	0.951	15.904	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.824	-0.923	12.442	0.282	0.282	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.936	0.993	9.068	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.031	0.013	8.156	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.057	-0.017	8.918	-0.190	-0.190	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.023	0.005	11.510	0.063	0.063	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.003	-0.009	13.786	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.880	-0.947	17.298	-0.258	-0.258	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.043	-0.031	19.834	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.041	0.018	17.896	0.017	0.017	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.834	-0.895	18.277	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.022	0.004	11.986	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.033	-0.026	14.003	0.046	0.046	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.059	0.030	12.468	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.902	0.954	13.447	0.066	0.066	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.094	0.057	13.864	0.028	0.028	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.023	0.018	15.074	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.920	-0.948	16.081	0.062	0.062	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.030	-0.004	17.089	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.085	-0.061	18.131	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.081	-0.066	18.272	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.033	0.016	16.808	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.028	0.005	15.032	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.901	0.961	17.314	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.036	0.017	17.318	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.020	0.000	19.204	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.035	-0.015	21.573	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.084	-0.055	21.462	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.004	0.014	23.325	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.027	0.004	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.964	1.001	23.722	0.158	0.158	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.044	-0.022	22.446	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.035	-0.006	18.377	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.008	-0.018	17.082	0.028	0.028	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.009	-0.005	13.932	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.014	0.007	11.405	0.088	0.088	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.009	-0.001	11.534	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.037	0.026	9.705	0.082	0.082	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.012	-0.012	12.788	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.003	-0.004	16.004	0.024	0.024	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.911	-0.957	17.014	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.020	-0.011	16.160	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.923	0.966	17.211	0.105	0.105	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.020	0.012	11.604	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.055	-0.029	15.077	0.029	0.029	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.014	0.009	15.142	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.026	-0.013	17.068	0.042	0.042	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.002	-0.002	18.600	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.016	0.014	21.256	0.019	0.019	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.045	-0.044	20.772	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.012	0.007	22.480	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.003	-0.013	24.496	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.960	0.980	20.479	0.269	0.269	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.011	0.015	23.453	0.019	0.019	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.872	-0.948	22.901	-0.254	-0.254	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.041	-0.016	21.371	0.019	0.019	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.019	-0.011	18.099	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	0.016	24.204	0.012	0.012	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.921	0.962	27.699	0.118	0.118	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.024	0.014	31.191	0.003	0.003	0.000	0.000	0.000	0.000

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