FMO DATABASE

FMODB ID: JQKN9

Calculation Name: 5CQQ-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: 5CQQ

Chain ID: A

ChEMBL ID:
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UniProt ID: P09956

Base Structure: X-ray

Registration Date: 2023-09-23

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-601635.5993
FMO2-HF: Nuclear repulsion	567911.724313
FMO2-HF: Total energy	-33723.874986
FMO2-MP2: Total energy	-33824.888123

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:52:LEU)

Summations of interaction energy for fragment #1(A:52: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.
-0.4	1.552	-0.007	-0.954	-0.992	0.005

Interaction energy analysis for fragmet #1(A:52:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.034

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	54	PRO	0	0.076	0.037	3.875	-1.709	0.243	-0.007	-0.954	-0.992	0.005
4	A	55	ARG	1	0.940	0.969	6.237	0.838	0.838	0.000	0.000	0.000	0.000
5	A	56	PHE	0	-0.011	0.009	8.640	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	57	THR	0	0.059	0.021	12.324	0.048	0.048	0.000	0.000	0.000	0.000
7	A	58	ALA	0	0.018	-0.005	14.744	0.024	0.024	0.000	0.000	0.000	0.000
8	A	59	GLU	-1	-0.824	-0.896	18.178	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	60	GLU	-1	-0.700	-0.816	13.470	-0.677	-0.677	0.000	0.000	0.000	0.000
10	A	61	LYS	1	0.884	0.946	15.722	0.275	0.275	0.000	0.000	0.000	0.000
11	A	62	GLU	-1	-0.832	-0.916	18.430	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	63	VAL	0	0.001	0.030	20.004	0.021	0.021	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.028	-0.016	16.027	0.020	0.020	0.000	0.000	0.000	0.000
14	A	65	TYR	0	-0.052	-0.057	20.066	0.014	0.014	0.000	0.000	0.000	0.000
15	A	66	THR	0	0.015	0.004	23.151	0.022	0.022	0.000	0.000	0.000	0.000
16	A	67	LEU	0	-0.022	-0.009	21.218	0.014	0.014	0.000	0.000	0.000	0.000
17	A	68	PHE	0	-0.050	-0.054	18.686	0.010	0.010	0.000	0.000	0.000	0.000
18	A	69	HIS	0	-0.029	-0.021	24.908	0.015	0.015	0.000	0.000	0.000	0.000
19	A	70	LEU	0	0.014	0.022	28.125	0.010	0.010	0.000	0.000	0.000	0.000
20	A	71	HIS	0	0.020	0.005	25.799	0.016	0.016	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.763	-0.860	28.398	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	73	GLU	-1	-0.828	-0.904	29.685	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	74	VAL	0	-0.029	0.006	28.558	0.007	0.007	0.000	0.000	0.000	0.000
24	A	75	ILE	0	0.013	0.019	24.261	0.008	0.008	0.000	0.000	0.000	0.000
25	A	76	ASP	-1	-0.788	-0.877	27.090	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	77	ILE	0	0.004	0.004	28.602	0.003	0.003	0.000	0.000	0.000	0.000
27	A	78	LYS	1	0.979	0.983	30.112	0.042	0.042	0.000	0.000	0.000	0.000
28	A	79	HIS	1	0.869	0.930	31.332	0.069	0.069	0.000	0.000	0.000	0.000
29	A	80	ARG	1	0.901	0.949	28.465	0.057	0.057	0.000	0.000	0.000	0.000
30	A	81	LYS	1	0.834	0.904	34.104	0.036	0.036	0.000	0.000	0.000	0.000
31	A	82	LYS	1	0.911	0.948	36.363	0.056	0.056	0.000	0.000	0.000	0.000
32	A	83	GLN	0	-0.008	0.003	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	84	ARG	1	0.928	0.966	37.082	0.044	0.044	0.000	0.000	0.000	0.000
34	A	85	ASN	0	0.021	0.012	33.853	0.002	0.002	0.000	0.000	0.000	0.000
35	A	86	LYN	0	-0.047	-0.011	29.964	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	87	TYR	0	0.025	0.017	33.726	0.004	0.004	0.000	0.000	0.000	0.000
37	A	88	SER	0	0.064	0.026	28.658	0.001	0.001	0.000	0.000	0.000	0.000
38	A	89	VAL	0	0.050	0.018	26.074	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	90	ARG	1	0.927	0.966	20.983	0.061	0.061	0.000	0.000	0.000	0.000
40	A	91	GLU	-1	-0.817	-0.912	23.964	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	92	THR	0	-0.004	0.003	25.442	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	93	TRP	0	-0.022	-0.019	20.615	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	94	ASP	-1	-0.864	-0.946	19.882	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	95	LYS	1	0.810	0.896	21.253	0.129	0.129	0.000	0.000	0.000	0.000
45	A	96	ILE	0	0.009	0.004	20.002	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	97	VAL	0	-0.046	-0.021	15.875	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	98	LYS	1	0.914	0.961	17.957	0.141	0.141	0.000	0.000	0.000	0.000
48	A	99	ASP	-1	-0.778	-0.863	20.280	-0.176	-0.176	0.000	0.000	0.000	0.000
49	A	100	PHE	0	-0.014	-0.007	13.646	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	101	ASN	0	0.005	-0.022	14.214	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	102	SER	0	-0.055	-0.027	16.638	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	103	HIS	0	-0.002	-0.002	19.224	0.029	0.029	0.000	0.000	0.000	0.000
53	A	104	PRO	0	0.001	-0.015	18.637	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	105	HIS	0	-0.035	-0.019	18.426	0.010	0.010	0.000	0.000	0.000	0.000
55	A	106	VAL	0	-0.045	-0.004	13.322	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	107	SER	0	-0.053	-0.054	11.829	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	108	ALA	0	-0.011	-0.018	7.865	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	109	MET	0	0.019	0.027	9.957	0.088	0.088	0.000	0.000	0.000	0.000
59	A	110	ARG	1	0.750	0.861	9.168	0.841	0.841	0.000	0.000	0.000	0.000
60	A	111	ASN	0	0.032	0.014	10.041	0.103	0.103	0.000	0.000	0.000	0.000
61	A	112	ILE	0	0.087	0.035	13.347	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	113	LYS	1	0.978	0.991	12.456	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	114	GLN	0	0.013	0.003	7.620	0.055	0.055	0.000	0.000	0.000	0.000
64	A	115	ILE	0	0.045	0.036	12.749	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	116	GLN	0	0.009	-0.002	15.924	0.024	0.024	0.000	0.000	0.000	0.000
66	A	117	LYS	1	0.890	0.945	13.022	0.067	0.067	0.000	0.000	0.000	0.000
67	A	118	PHE	0	0.036	0.017	14.030	0.012	0.012	0.000	0.000	0.000	0.000
68	A	119	TRP	0	0.062	0.048	15.432	0.022	0.022	0.000	0.000	0.000	0.000
69	A	120	LEU	0	-0.034	-0.017	17.993	0.017	0.017	0.000	0.000	0.000	0.000
70	A	121	ASN	0	-0.028	-0.023	13.067	0.061	0.061	0.000	0.000	0.000	0.000
71	A	122	SER	0	0.002	-0.004	17.308	0.020	0.020	0.000	0.000	0.000	0.000
72	A	123	ARG	1	0.866	0.918	19.278	0.091	0.091	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.030	-0.002	18.759	0.010	0.010	0.000	0.000	0.000	0.000
74	A	125	ARG	1	0.914	0.941	14.846	0.065	0.065	0.000	0.000	0.000	0.000
75	A	126	LYS	1	0.882	0.939	21.005	0.032	0.032	0.000	0.000	0.000	0.000
76	A	127	GLN	0	0.042	0.019	18.782	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	128	TYR	0	-0.073	-0.039	22.600	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	129	PRO	0	0.028	0.025	23.770	0.012	0.012	0.000	0.000	0.000	0.000
79	A	130	TYR	0	-0.023	-0.005	26.496	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:LEU)