FMO DATABASE

FMODB ID: 499YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-469353.799714
FMO2-HF: Nuclear repulsion	435343.676626
FMO2-HF: Total energy	-34010.123087
FMO2-MP2: Total energy	-34098.792575

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.
-18.997	-19.491	23.656	-10.822	-12.342	-0.065

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 : -0.071 / q_NPA : -0.039

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	E	55	LYS	1	0.951	0.970	2.708	-5.278	-3.377	3.014	-2.190	-2.724	0.006
4	E	56	CYS	0	-0.020	0.011	2.441	-1.019	-2.679	9.146	-2.930	-4.556	-0.014
5	E	57	SER	0	0.058	0.020	4.084	0.062	0.141	0.008	0.018	-0.106	0.000
6	E	58	PRO	0	0.038	0.008	7.277	-0.150	-0.150	0.000	0.000	0.000	0.000
7	E	59	LYS	1	0.891	0.949	9.837	0.344	0.344	0.000	0.000	0.000	0.000
8	E	60	LEU	0	-0.034	-0.001	6.235	-0.069	-0.069	0.000	0.000	0.000	0.000
9	E	61	PHE	0	0.011	0.003	8.586	0.265	0.265	0.000	0.000	0.000	0.000
10	E	62	ILE	0	0.003	0.007	3.897	-0.673	-0.464	0.000	-0.034	-0.176	0.000
11	E	63	LEU	0	0.003	-0.001	6.179	0.515	0.515	0.000	0.000	0.000	0.000
12	E	64	LEU	0	0.031	0.005	5.928	-0.909	-0.909	0.000	0.000	0.000	0.000
13	E	65	GLU	-1	-0.898	-0.941	7.603	-1.034	-1.034	0.000	0.000	0.000	0.000
14	E	66	ARG	1	0.901	0.935	8.991	0.353	0.353	0.000	0.000	0.000	0.000
15	E	67	ASN	0	-0.071	-0.050	10.188	0.179	0.179	0.000	0.000	0.000	0.000
16	E	68	ASP	-1	-0.785	-0.888	11.370	-0.199	-0.199	0.000	0.000	0.000	0.000
17	E	69	ILE	0	-0.006	-0.001	14.114	0.021	0.021	0.000	0.000	0.000	0.000
18	E	70	ARG	1	0.863	0.939	5.647	-1.078	-1.078	0.000	0.000	0.000	0.000
19	E	71	GLN	0	0.017	0.003	8.577	-0.212	-0.212	0.000	0.000	0.000	0.000
20	E	72	VAL	0	-0.008	0.000	3.248	0.465	0.832	0.025	-0.101	-0.290	0.000
21	E	73	GLY	0	0.048	0.031	2.684	-0.080	0.716	0.099	-0.319	-0.577	0.001
22	E	74	VAL	0	0.020	0.007	1.878	-12.054	-14.322	11.365	-5.255	-3.842	-0.058
23	E	76	LEU	0	0.046	0.026	4.968	0.220	0.302	-0.001	-0.011	-0.071	0.000
24	E	77	PRO	0	-0.009	-0.019	8.724	0.190	0.190	0.000	0.000	0.000	0.000
25	E	78	SER	0	-0.040	-0.035	11.468	0.150	0.150	0.000	0.000	0.000	0.000
26	E	79	CYS	0	-0.063	0.000	10.138	-0.116	-0.116	0.000	0.000	0.000	0.000
27	E	80	PRO	0	0.031	0.029	12.253	0.063	0.063	0.000	0.000	0.000	0.000
28	E	81	PRO	0	0.082	0.028	15.283	0.045	0.045	0.000	0.000	0.000	0.000
29	E	82	GLY	0	0.028	0.014	17.802	-0.040	-0.040	0.000	0.000	0.000	0.000
30	E	83	TYR	0	-0.091	-0.050	12.030	0.033	0.033	0.000	0.000	0.000	0.000
31	E	84	PHE	0	0.048	0.019	16.372	0.033	0.033	0.000	0.000	0.000	0.000
32	E	85	ASP	-1	-0.736	-0.869	14.707	-0.516	-0.516	0.000	0.000	0.000	0.000
33	E	86	ALA	0	-0.029	-0.003	14.533	0.074	0.074	0.000	0.000	0.000	0.000
34	E	87	ARG	1	0.872	0.913	14.382	0.281	0.281	0.000	0.000	0.000	0.000
35	E	88	ASN	0	-0.011	-0.037	14.293	0.038	0.038	0.000	0.000	0.000	0.000
36	E	89	PRO	0	-0.002	0.008	14.008	0.012	0.012	0.000	0.000	0.000	0.000
37	E	90	ASP	-1	-0.856	-0.895	13.731	0.272	0.272	0.000	0.000	0.000	0.000
38	E	91	MET	0	-0.040	-0.037	7.771	0.181	0.181	0.000	0.000	0.000	0.000
39	E	92	ASN	0	0.019	0.035	10.801	-0.080	-0.080	0.000	0.000	0.000	0.000
40	E	93	LYS	1	0.872	0.933	9.500	-0.050	-0.050	0.000	0.000	0.000	0.000
41	E	95	ILE	0	-0.014	-0.004	12.019	-0.028	-0.028	0.000	0.000	0.000	0.000
42	E	96	LYS	1	0.944	0.977	14.941	0.537	0.537	0.000	0.000	0.000	0.000
43	E	97	CYS	0	-0.035	-0.021	17.326	0.068	0.068	0.000	0.000	0.000	0.000
44	E	98	LYS	1	0.937	0.952	19.476	0.241	0.241	0.000	0.000	0.000	0.000
45	E	99	ILE	0	-0.045	0.005	23.351	0.020	0.020	0.000	0.000	0.000	0.000
46	E	100	GLU	-1	-0.846	-0.924	26.486	-0.148	-0.148	0.000	0.000	0.000	0.000
47	E	101	HIS	0	-0.045	-0.044	28.594	-0.005	-0.005	0.000	0.000	0.000	0.000
48	E	102	CYS	0	-0.043	-0.005	24.804	-0.002	-0.002	0.000	0.000	0.000	0.000
49	E	103	GLU	-1	-0.823	-0.903	24.446	-0.248	-0.248	0.000	0.000	0.000	0.000
50	E	104	ALA	0	0.021	-0.004	22.484	-0.040	-0.040	0.000	0.000	0.000	0.000
51	E	106	PHE	0	0.012	0.023	22.032	-0.023	-0.023	0.000	0.000	0.000	0.000
52	E	107	SER	0	0.017	-0.003	21.862	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	108	HIS	0	0.024	-0.003	21.433	-0.014	-0.014	0.000	0.000	0.000	0.000
54	E	109	ASN	0	-0.026	-0.010	22.882	-0.004	-0.004	0.000	0.000	0.000	0.000
55	E	110	PHE	0	0.016	0.027	25.895	0.013	0.013	0.000	0.000	0.000	0.000
56	E	111	CYS	0	-0.041	-0.031	25.923	-0.018	-0.018	0.000	0.000	0.000	0.000
57	E	112	THR	0	-0.022	-0.037	25.063	0.012	0.012	0.000	0.000	0.000	0.000
58	E	113	LYS	1	0.841	0.926	26.983	0.218	0.218	0.000	0.000	0.000	0.000
59	E	114	CYS	0	0.023	0.025	27.511	-0.013	-0.013	0.000	0.000	0.000	0.000
60	E	115	LYS	1	0.958	0.980	29.855	0.164	0.164	0.000	0.000	0.000	0.000
61	E	116	GLU	-1	-0.857	-0.922	30.643	-0.166	-0.166	0.000	0.000	0.000	0.000
62	E	117	GLY	0	-0.011	0.000	33.183	0.003	0.003	0.000	0.000	0.000	0.000
63	E	118	LEU	0	-0.065	-0.026	33.344	0.008	0.008	0.000	0.000	0.000	0.000
64	E	119	TYR	0	0.017	0.009	35.336	-0.003	-0.003	0.000	0.000	0.000	0.000
65	E	120	LEU	0	0.010	-0.004	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	121	HIS	0	0.010	-0.002	34.396	0.005	0.005	0.000	0.000	0.000	0.000
67	E	122	LYS	1	0.924	0.950	34.835	0.070	0.070	0.000	0.000	0.000	0.000
68	E	123	GLY	0	0.072	0.058	30.848	0.002	0.002	0.000	0.000	0.000	0.000
69	E	124	ARG	1	0.915	0.953	28.802	0.112	0.112	0.000	0.000	0.000	0.000
70	E	126	TYR	0	0.017	0.010	32.928	0.003	0.003	0.000	0.000	0.000	0.000
71	E	127	PRO	0	0.032	0.004	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
72	E	128	ALA	0	0.008	0.009	38.404	0.002	0.002	0.000	0.000	0.000	0.000
73	E	129	CYS	0	0.012	0.001	40.445	-0.002	-0.002	0.000	0.000	0.000	0.000
74	E	130	PRO	0	-0.037	0.003	39.466	0.006	0.006	0.000	0.000	0.000	0.000

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