FMO DATABASE

FMODB ID: 3QV8L

Calculation Name: 4RWX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWX

Chain ID: B

ChEMBL ID:

UniProt ID: Q8Y3Y7

Base Structure: X-ray

Registration Date: 2023-06-19

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-557446.897612
FMO2-HF: Nuclear repulsion	522737.789754
FMO2-HF: Total energy	-34709.107858
FMO2-MP2: Total energy	-34809.944538

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-27.823	-25.659	28.462	-12.981	-17.649	-0.105

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.020

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	B	3	LEU	0	-0.001	0.002	3.636	-0.124	2.188	-0.013	-1.067	-1.232	0.002
4	B	4	ILE	0	-0.011	-0.010	5.442	-0.257	-0.257	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.007	0.003	8.768	0.152	0.152	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.029	0.010	12.007	-0.078	-0.078	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.026	0.000	14.787	0.024	0.024	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.041	0.008	18.146	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.014	0.016	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.811	-0.899	23.521	0.181	0.181	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.026	-0.010	25.187	0.003	0.003	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.780	-0.885	22.868	0.105	0.105	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.030	0.023	21.122	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.022	-0.017	20.899	0.027	0.027	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.910	0.940	21.927	-0.104	-0.104	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.010	0.021	16.794	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.020	0.001	17.008	0.030	0.030	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.927	-0.956	17.442	0.210	0.210	0.000	0.000	0.000	0.000
19	B	19	ALA	0	-0.024	-0.024	18.806	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.005	0.003	12.548	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.010	0.006	13.705	0.040	0.040	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.945	0.990	15.264	-0.095	-0.095	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.001	0.001	14.846	-0.043	-0.043	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.060	-0.035	11.395	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.004	0.010	8.257	0.098	0.098	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.004	0.013	8.604	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.007	-0.011	9.064	0.250	0.250	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.028	-0.016	11.704	-0.070	-0.070	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.925	0.964	13.847	-0.254	-0.254	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.008	0.006	15.124	-0.016	-0.016	0.000	0.000	0.000	0.000
31	B	31	ALA	0	-0.014	-0.008	18.731	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.004	-0.023	19.901	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.013	-0.026	23.116	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.032	0.042	25.169	0.002	0.002	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.019	0.000	26.194	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.012	-0.016	29.099	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.040	0.026	29.149	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.876	0.932	29.473	-0.084	-0.084	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.024	0.016	27.250	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.001	0.012	26.342	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.044	-0.033	22.295	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	42	THR	0	-0.006	0.003	18.970	0.008	0.008	0.000	0.000	0.000	0.000
43	B	43	THR	0	-0.006	-0.004	15.250	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.010	-0.014	13.694	0.014	0.014	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.004	0.002	8.927	-0.033	-0.033	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.008	-0.016	8.261	0.045	0.045	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.020	0.037	4.579	-0.510	-0.426	0.000	-0.031	-0.054	0.000
48	B	48	THR	0	-0.014	-0.025	3.788	-1.045	-0.055	0.071	-0.339	-0.722	0.001
49	B	49	GLU	-1	-0.777	-0.898	2.249	-14.968	-10.436	8.765	-5.475	-7.823	-0.060
50	B	50	ASP	-1	-0.809	-0.886	1.731	-8.582	-18.259	17.622	-4.684	-3.261	-0.044
51	B	51	GLU	-1	-0.945	-0.969	4.119	-0.363	-0.133	0.001	-0.117	-0.114	0.000
52	B	52	ARG	1	0.853	0.921	6.783	0.132	0.132	0.000	0.000	0.000	0.000
53	B	53	VAL	0	0.005	0.005	5.874	0.289	0.289	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.910	-0.962	8.406	-0.098	-0.098	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.917	-0.956	11.559	-0.124	-0.124	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.000	-0.002	10.148	0.061	0.061	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.016	-0.015	11.893	0.035	0.035	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.008	0.009	14.115	0.018	0.018	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.036	0.021	14.193	0.010	0.010	0.000	0.000	0.000	0.000
60	B	60	ILE	0	0.008	-0.004	13.331	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.911	0.951	17.594	0.016	0.016	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.916	-0.938	19.974	0.053	0.053	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.101	-0.063	20.015	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	64	CYS	0	-0.004	0.038	22.030	0.014	0.014	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.856	0.918	23.615	-0.079	-0.079	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.001	-0.012	27.431	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.889	0.940	27.641	-0.095	-0.095	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.959	-0.984	31.652	0.041	0.041	0.000	0.000	0.000	0.000
69	B	92	GLN	0	-0.033	-0.017	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	93	VAL	0	0.014	0.000	30.150	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	94	GLY	0	0.011	0.009	27.977	0.007	0.007	0.000	0.000	0.000	0.000
72	B	95	GLY	0	-0.015	-0.009	24.674	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	96	ALA	0	-0.015	-0.013	19.349	0.015	0.015	0.000	0.000	0.000	0.000
74	B	97	THR	0	-0.033	-0.003	18.283	-0.024	-0.024	0.000	0.000	0.000	0.000
75	B	98	VAL	0	-0.009	-0.012	12.958	0.036	0.036	0.000	0.000	0.000	0.000
76	B	99	PHE	0	0.004	0.015	13.032	-0.040	-0.040	0.000	0.000	0.000	0.000
77	B	100	VAL	0	0.025	0.009	7.853	0.073	0.073	0.000	0.000	0.000	0.000
78	B	101	MET	0	-0.016	-0.004	7.819	-0.037	-0.037	0.000	0.000	0.000	0.000
79	B	102	PRO	0	0.016	0.002	5.970	-0.337	-0.337	0.000	0.000	0.000	0.000
80	B	103	VAL	0	-0.025	-0.013	2.394	-1.740	-0.341	0.818	-0.431	-1.787	0.000
81	B	104	GLU	-1	-0.956	-0.964	3.941	1.283	1.558	0.001	-0.087	-0.189	0.000
82	B	105	SER	0	0.008	-0.005	5.058	0.031	0.031	0.000	0.000	0.000	0.000
83	B	106	PHE	0	-0.002	0.003	2.260	-1.378	0.502	1.198	-0.711	-2.367	-0.004
84	B	107	HIS	0	-0.023	-0.019	4.373	-0.597	-0.458	-0.001	-0.039	-0.100	0.000
85	B	108	HIS	0	-0.004	0.000	7.220	0.365	0.365	0.000	0.000	0.000	0.000
86	B	109	PHE	0	-0.006	0.000	8.869	-0.147	-0.147	0.000	0.000	0.000	0.000
87	B	110	LEU	0	-0.019	-0.017	12.620	0.052	0.052	0.000	0.000	0.000	0.000
88	B	111	GLU	-1	-0.882	-0.919	14.835	0.103	0.103	0.000	0.000	0.000	0.000
89	B	112	HIS	0	-0.030	-0.022	17.219	0.003	0.003	0.000	0.000	0.000	0.000
90	B	113	HIS	0	-0.052	-0.028	21.545	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)