FMO DATABASE

FMODB ID: K99V3

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	OptHSide
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	-467693.683797
FMO2-HF: Nuclear repulsion	433683.871128
FMO2-HF: Total energy	-34009.81267
FMO2-MP2: Total energy	-34098.456275

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.
-17.648	-26.594	39.065	-15.383	-14.735	-0.072

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 : -0.082 / q_NPA : -0.048

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	0.960	0.975	2.652	-6.164	-4.344	3.764	-2.522	-3.061	0.017
4	E	56	CYS	0	-0.031	0.003	2.331	-0.381	-4.373	14.811	-4.758	-6.062	-0.026
5	E	57	SER	0	0.071	0.025	4.206	0.028	0.120	0.004	-0.001	-0.096	0.000
6	E	58	PRO	0	0.087	0.049	7.304	-0.137	-0.137	0.000	0.000	0.000	0.000
7	E	59	LYS	1	0.857	0.923	9.503	0.302	0.302	0.000	0.000	0.000	0.000
8	E	60	LEU	0	-0.063	-0.029	5.848	-0.029	-0.029	0.000	0.000	0.000	0.000
9	E	61	PHE	0	0.024	0.001	8.480	0.239	0.239	0.000	0.000	0.000	0.000
10	E	62	ILE	0	-0.015	0.000	3.814	-0.766	-0.487	0.002	-0.050	-0.231	0.000
11	E	63	LEU	0	0.001	-0.002	5.841	0.577	0.577	0.000	0.000	0.000	0.000
12	E	64	LEU	0	0.044	0.012	6.298	-0.935	-0.935	0.000	0.000	0.000	0.000
13	E	65	GLU	-1	-0.922	-0.947	7.784	-1.244	-1.244	0.000	0.000	0.000	0.000
14	E	66	ARG	1	0.879	0.939	9.387	0.392	0.392	0.000	0.000	0.000	0.000
15	E	67	ASN	0	-0.070	-0.057	10.426	0.169	0.169	0.000	0.000	0.000	0.000
16	E	68	ASP	-1	-0.795	-0.882	11.515	-0.334	-0.334	0.000	0.000	0.000	0.000
17	E	69	ILE	0	-0.029	-0.011	13.657	0.015	0.015	0.000	0.000	0.000	0.000
18	E	70	ARG	1	0.943	0.975	6.050	-0.969	-0.969	0.000	0.000	0.000	0.000
19	E	71	GLN	0	0.010	0.001	8.595	-0.213	-0.213	0.000	0.000	0.000	0.000
20	E	72	VAL	0	-0.011	-0.011	2.995	0.424	0.823	0.057	-0.112	-0.344	-0.001
21	E	73	GLY	0	0.025	0.016	2.966	-0.519	0.221	0.093	-0.223	-0.610	0.000
22	E	74	VAL	0	0.047	0.020	1.742	-9.864	-18.253	20.335	-7.699	-4.246	-0.062
23	E	76	LEU	0	0.060	0.029	4.784	0.233	0.338	-0.001	-0.018	-0.085	0.000
24	E	77	PRO	0	-0.027	-0.015	8.440	0.198	0.198	0.000	0.000	0.000	0.000
25	E	78	SER	0	-0.011	-0.011	11.033	0.156	0.156	0.000	0.000	0.000	0.000
26	E	79	CYS	0	-0.050	0.020	10.043	-0.082	-0.082	0.000	0.000	0.000	0.000
27	E	80	PRO	0	0.041	0.030	12.259	0.078	0.078	0.000	0.000	0.000	0.000
28	E	81	PRO	0	0.072	0.026	15.301	0.039	0.039	0.000	0.000	0.000	0.000
29	E	82	GLY	0	0.031	0.019	18.058	-0.033	-0.033	0.000	0.000	0.000	0.000
30	E	83	TYR	0	-0.063	-0.044	12.556	0.019	0.019	0.000	0.000	0.000	0.000
31	E	84	PHE	0	0.044	0.008	16.658	0.030	0.030	0.000	0.000	0.000	0.000
32	E	85	ASP	-1	-0.800	-0.911	14.539	-0.575	-0.575	0.000	0.000	0.000	0.000
33	E	86	ALA	0	-0.029	-0.016	14.317	0.075	0.075	0.000	0.000	0.000	0.000
34	E	87	ARG	1	0.881	0.931	14.235	0.280	0.280	0.000	0.000	0.000	0.000
35	E	88	ASN	0	-0.020	-0.040	14.281	0.027	0.027	0.000	0.000	0.000	0.000
36	E	89	PRO	0	-0.002	0.007	14.296	0.006	0.006	0.000	0.000	0.000	0.000
37	E	90	ASP	-1	-0.865	-0.896	13.721	0.240	0.240	0.000	0.000	0.000	0.000
38	E	91	MET	0	-0.047	-0.044	7.833	0.168	0.168	0.000	0.000	0.000	0.000
39	E	92	ASN	0	0.041	0.038	10.353	-0.081	-0.081	0.000	0.000	0.000	0.000
40	E	93	LYS	1	0.892	0.937	9.421	0.035	0.035	0.000	0.000	0.000	0.000
41	E	95	ILE	0	-0.018	-0.010	11.885	-0.044	-0.044	0.000	0.000	0.000	0.000
42	E	96	LYS	1	0.950	0.987	14.775	0.616	0.616	0.000	0.000	0.000	0.000
43	E	97	CYS	0	-0.059	-0.027	17.093	0.068	0.068	0.000	0.000	0.000	0.000
44	E	98	LYS	1	0.943	0.959	19.170	0.324	0.324	0.000	0.000	0.000	0.000
45	E	99	ILE	0	-0.045	-0.004	22.963	0.020	0.020	0.000	0.000	0.000	0.000
46	E	100	GLU	-1	-0.849	-0.920	26.001	-0.179	-0.179	0.000	0.000	0.000	0.000
47	E	101	HIS	0	-0.036	-0.035	28.078	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	102	CYS	0	-0.082	-0.045	24.846	-0.002	-0.002	0.000	0.000	0.000	0.000
49	E	103	GLU	-1	-0.826	-0.902	24.253	-0.275	-0.275	0.000	0.000	0.000	0.000
50	E	104	ALA	0	-0.010	-0.012	22.401	-0.038	-0.038	0.000	0.000	0.000	0.000
51	E	106	PHE	0	-0.010	0.015	22.125	-0.018	-0.018	0.000	0.000	0.000	0.000
52	E	107	SER	0	0.025	0.004	21.812	-0.006	-0.006	0.000	0.000	0.000	0.000
53	E	108	HIS	0	0.036	0.002	21.354	-0.016	-0.016	0.000	0.000	0.000	0.000
54	E	109	ASN	0	-0.039	-0.020	22.780	-0.007	-0.007	0.000	0.000	0.000	0.000
55	E	110	PHE	0	0.012	0.016	25.686	0.016	0.016	0.000	0.000	0.000	0.000
56	E	111	CYS	0	-0.030	0.013	25.816	-0.025	-0.025	0.000	0.000	0.000	0.000
57	E	112	THR	0	-0.006	-0.036	25.430	0.013	0.013	0.000	0.000	0.000	0.000
58	E	113	LYS	1	0.926	0.952	26.979	0.255	0.255	0.000	0.000	0.000	0.000
59	E	114	CYS	0	-0.002	0.021	27.605	-0.012	-0.012	0.000	0.000	0.000	0.000
60	E	115	LYS	1	0.998	1.004	29.670	0.190	0.190	0.000	0.000	0.000	0.000
61	E	116	GLU	-1	-0.923	-0.961	30.602	-0.168	-0.168	0.000	0.000	0.000	0.000
62	E	117	GLY	0	-0.008	-0.003	33.543	0.002	0.002	0.000	0.000	0.000	0.000
63	E	118	LEU	0	-0.074	-0.028	33.068	0.008	0.008	0.000	0.000	0.000	0.000
64	E	119	TYR	0	0.013	0.008	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	120	LEU	0	0.002	-0.004	31.089	-0.002	-0.002	0.000	0.000	0.000	0.000
66	E	121	HIS	0	-0.001	-0.008	34.505	0.006	0.006	0.000	0.000	0.000	0.000
67	E	122	LYS	1	0.936	0.953	34.669	0.085	0.085	0.000	0.000	0.000	0.000
68	E	123	GLY	0	0.046	0.041	30.587	0.001	0.001	0.000	0.000	0.000	0.000
69	E	124	ARG	1	0.958	0.976	29.113	0.133	0.133	0.000	0.000	0.000	0.000
70	E	126	TYR	0	0.016	0.006	32.917	0.001	0.001	0.000	0.000	0.000	0.000
71	E	127	PRO	0	0.042	0.014	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
72	E	128	ALA	0	0.015	0.013	38.411	0.002	0.002	0.000	0.000	0.000	0.000
73	E	129	CYS	0	0.003	-0.004	40.638	-0.003	-0.003	0.000	0.000	0.000	0.000
74	E	130	PRO	0	-0.024	0.008	39.233	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)