FMO DATABASE

FMODB ID: QYYLY

Calculation Name: 4QXF-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QXF

Chain ID: E

ChEMBL ID:

UniProt ID: Q9BXB1

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467269.114381
FMO2-HF: Nuclear repulsion	433259.754099
FMO2-HF: Total energy	-34009.360282
FMO2-MP2: Total energy	-34097.973951

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(E:53:CYS)

Summations of interaction energy for fragment #1(E:53:CYS)

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.
-14.855	-31.055	51.021	-18.218	-16.604	-0.083

Interaction energy analysis for fragmet #1(E:53:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.057

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	E	55	LYS	1	0.972	0.981	2.523	-4.901	-4.152	5.103	-2.665	-3.186	0.012
4	E	56	CYS	0	-0.031	0.009	2.181	2.696	-8.240	25.943	-7.552	-7.455	-0.029
5	E	57	SER	0	0.064	0.016	4.131	0.036	0.147	0.008	0.006	-0.125	0.000
6	E	58	PRO	0	0.090	0.055	7.296	-0.092	-0.092	0.000	0.000	0.000	0.000
7	E	59	LYS	1	0.877	0.925	9.411	0.164	0.164	0.000	0.000	0.000	0.000
8	E	60	LEU	0	-0.085	-0.038	5.722	-0.042	-0.042	0.000	0.000	0.000	0.000
9	E	61	PHE	0	0.021	0.004	8.258	0.279	0.279	0.000	0.000	0.000	0.000
10	E	62	ILE	0	-0.007	0.005	4.020	-0.599	-0.365	0.003	-0.037	-0.200	0.000
11	E	63	LEU	0	0.005	0.001	5.886	0.393	0.393	0.000	0.000	0.000	0.000
12	E	64	LEU	0	0.047	0.010	6.098	-0.962	-0.962	0.000	0.000	0.000	0.000
13	E	65	GLU	-1	-0.948	-0.965	7.749	-1.541	-1.541	0.000	0.000	0.000	0.000
14	E	66	ARG	1	0.936	0.960	9.383	0.372	0.372	0.000	0.000	0.000	0.000
15	E	67	ASN	0	-0.060	-0.047	10.514	0.113	0.113	0.000	0.000	0.000	0.000
16	E	68	ASP	-1	-0.803	-0.879	11.457	-0.416	-0.416	0.000	0.000	0.000	0.000
17	E	69	ILE	0	-0.041	-0.019	13.634	0.023	0.023	0.000	0.000	0.000	0.000
18	E	70	ARG	1	0.938	0.970	6.042	-0.897	-0.897	0.000	0.000	0.000	0.000
19	E	71	GLN	0	-0.006	-0.009	8.524	-0.220	-0.220	0.000	0.000	0.000	0.000
20	E	72	VAL	0	0.004	-0.005	2.992	0.352	0.794	0.063	-0.139	-0.367	0.000
21	E	73	GLY	0	0.019	0.020	2.922	-0.425	0.353	0.099	-0.246	-0.632	0.000
22	E	74	VAL	0	0.044	0.025	1.772	-10.665	-18.370	19.802	-7.547	-4.551	-0.066
23	E	76	LEU	0	0.061	0.027	4.540	0.038	0.165	0.000	-0.038	-0.088	0.000
24	E	77	PRO	0	-0.027	-0.014	8.216	0.245	0.245	0.000	0.000	0.000	0.000
25	E	78	SER	0	-0.021	-0.015	10.842	0.150	0.150	0.000	0.000	0.000	0.000
26	E	79	CYS	0	-0.056	0.015	10.164	-0.124	-0.124	0.000	0.000	0.000	0.000
27	E	80	PRO	0	0.034	0.026	12.255	0.068	0.068	0.000	0.000	0.000	0.000
28	E	81	PRO	0	0.067	0.026	15.262	0.045	0.045	0.000	0.000	0.000	0.000
29	E	82	GLY	0	0.038	0.021	18.011	-0.034	-0.034	0.000	0.000	0.000	0.000
30	E	83	TYR	0	-0.063	-0.040	13.047	-0.001	-0.001	0.000	0.000	0.000	0.000
31	E	84	PHE	0	0.041	0.003	16.683	0.026	0.026	0.000	0.000	0.000	0.000
32	E	85	ASP	-1	-0.837	-0.927	14.512	-0.468	-0.468	0.000	0.000	0.000	0.000
33	E	86	ALA	0	-0.019	-0.014	14.456	0.061	0.061	0.000	0.000	0.000	0.000
34	E	87	ARG	1	0.944	0.961	14.097	0.157	0.157	0.000	0.000	0.000	0.000
35	E	88	ASN	0	0.006	-0.013	13.699	0.063	0.063	0.000	0.000	0.000	0.000
36	E	89	PRO	0	0.007	0.005	14.107	0.022	0.022	0.000	0.000	0.000	0.000
37	E	90	ASP	-1	-0.909	-0.920	13.318	0.390	0.390	0.000	0.000	0.000	0.000
38	E	91	MET	0	-0.053	-0.048	7.793	0.233	0.233	0.000	0.000	0.000	0.000
39	E	92	ASN	0	0.011	0.018	10.098	-0.128	-0.128	0.000	0.000	0.000	0.000
40	E	93	LYS	1	0.929	0.955	9.247	-0.064	-0.064	0.000	0.000	0.000	0.000
41	E	95	ILE	0	-0.016	-0.010	11.979	-0.043	-0.043	0.000	0.000	0.000	0.000
42	E	96	LYS	1	0.950	0.979	14.864	0.518	0.518	0.000	0.000	0.000	0.000
43	E	97	CYS	0	-0.032	-0.011	17.129	0.065	0.065	0.000	0.000	0.000	0.000
44	E	98	LYS	1	0.924	0.951	18.637	0.300	0.300	0.000	0.000	0.000	0.000
45	E	99	ILE	0	-0.045	-0.002	23.004	0.016	0.016	0.000	0.000	0.000	0.000
46	E	100	GLU	-1	-0.900	-0.954	26.019	-0.158	-0.158	0.000	0.000	0.000	0.000
47	E	101	HIS	0	0.011	-0.001	28.085	-0.002	-0.002	0.000	0.000	0.000	0.000
48	E	102	CYS	0	-0.079	-0.038	24.934	0.002	0.002	0.000	0.000	0.000	0.000
49	E	103	GLU	-1	-0.914	-0.962	24.216	-0.253	-0.253	0.000	0.000	0.000	0.000
50	E	104	ALA	0	-0.018	-0.016	22.424	-0.034	-0.034	0.000	0.000	0.000	0.000
51	E	106	PHE	0	-0.009	0.016	22.206	-0.014	-0.014	0.000	0.000	0.000	0.000
52	E	107	SER	0	0.029	0.003	21.932	0.000	0.000	0.000	0.000	0.000	0.000
53	E	108	HIS	0	0.026	-0.002	21.495	-0.019	-0.019	0.000	0.000	0.000	0.000
54	E	109	ASN	0	-0.054	-0.024	22.893	-0.008	-0.008	0.000	0.000	0.000	0.000
55	E	110	PHE	0	0.020	0.030	25.794	0.011	0.011	0.000	0.000	0.000	0.000
56	E	111	CYS	0	-0.057	-0.005	25.906	-0.022	-0.022	0.000	0.000	0.000	0.000
57	E	112	THR	0	-0.015	-0.036	25.564	0.011	0.011	0.000	0.000	0.000	0.000
58	E	113	LYS	1	1.015	1.004	26.934	0.230	0.230	0.000	0.000	0.000	0.000
59	E	114	CYS	0	0.016	0.026	27.615	-0.011	-0.011	0.000	0.000	0.000	0.000
60	E	115	LYS	1	1.015	1.013	29.726	0.176	0.176	0.000	0.000	0.000	0.000
61	E	116	GLU	-1	-0.920	-0.962	30.570	-0.155	-0.155	0.000	0.000	0.000	0.000
62	E	117	GLY	0	-0.017	-0.006	33.499	0.001	0.001	0.000	0.000	0.000	0.000
63	E	118	LEU	0	-0.069	-0.025	33.274	0.008	0.008	0.000	0.000	0.000	0.000
64	E	119	TYR	0	0.005	0.004	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	120	LEU	0	-0.001	-0.003	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	121	HIS	0	0.004	-0.005	34.543	0.005	0.005	0.000	0.000	0.000	0.000
67	E	122	LYS	1	0.931	0.950	34.775	0.066	0.066	0.000	0.000	0.000	0.000
68	E	123	GLY	0	0.045	0.040	30.666	0.002	0.002	0.000	0.000	0.000	0.000
69	E	124	ARG	1	0.979	0.983	29.157	0.104	0.104	0.000	0.000	0.000	0.000
70	E	126	TYR	0	0.011	0.003	32.946	0.001	0.001	0.000	0.000	0.000	0.000
71	E	127	PRO	0	0.034	0.011	36.382	-0.002	-0.002	0.000	0.000	0.000	0.000
72	E	128	ALA	0	0.026	0.018	38.407	0.002	0.002	0.000	0.000	0.000	0.000
73	E	129	CYS	0	-0.031	-0.020	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
74	E	130	PRO	0	0.006	0.018	39.382	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:53:CYS)