FMO DATABASE

FMODB ID: 7GV5K

Calculation Name: 4RWX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWX

Chain ID: A

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-454721.023748
FMO2-HF: Nuclear repulsion	425023.963267
FMO2-HF: Total energy	-29697.060481
FMO2-MP2: Total energy	-29782.885103

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-23.774	-17.164	21.165	-10.63	-17.144	-0.083

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.006

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	3	LEU	0	0.008	0.002	3.329	-0.407	3.319	0.090	-1.868	-1.948	0.000
4	A	4	ILE	0	0.003	0.006	5.383	-0.373	-0.338	-0.001	-0.002	-0.032	0.000
5	A	5	PHE	0	-0.001	-0.003	8.768	0.240	0.240	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.018	-0.004	11.923	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.009	0.012	14.896	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	-0.001	18.204	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.012	-0.001	20.874	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.774	-0.888	23.621	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.060	-0.041	25.562	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.734	-0.865	22.202	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.014	0.014	20.884	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.013	-0.011	20.455	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.909	0.959	21.054	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.029	0.032	16.332	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.024	0.001	16.514	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.903	-0.938	16.991	0.201	0.201	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.024	-0.019	18.304	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.011	0.001	12.094	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.006	-0.011	13.304	0.064	0.064	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.924	0.962	14.677	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.011	14.063	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.066	-0.028	10.873	0.034	0.034	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.028	0.023	7.778	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.014	0.020	7.838	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.005	-0.004	8.521	0.239	0.239	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.031	-0.021	11.286	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.831	0.922	13.885	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.022	0.017	15.249	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.023	0.020	19.262	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.009	-0.015	22.806	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.083	-0.033	18.981	0.009	0.009	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.006	-0.001	15.574	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.015	-0.023	13.688	0.024	0.024	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.001	0.002	9.298	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.005	-0.012	7.910	0.015	0.015	0.000	0.000	0.000	0.000
38	A	47	GLY	0	-0.003	0.024	4.541	-0.551	-0.384	0.012	-0.062	-0.117	0.000
39	A	48	THR	0	-0.034	-0.032	3.677	-1.657	-0.730	0.214	-0.301	-0.840	-0.001
40	A	49	GLU	-1	-0.759	-0.871	2.650	0.306	2.051	4.447	-2.212	-3.980	-0.026
41	A	50	ASP	-1	-0.815	-0.893	1.826	-15.670	-20.129	11.389	-3.886	-3.044	-0.044
42	A	51	GLU	-1	-0.890	-0.959	4.274	0.737	0.905	-0.001	-0.056	-0.112	0.000
43	A	52	ARG	1	0.814	0.899	6.670	-0.693	-0.693	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.001	0.005	6.133	0.092	0.092	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.891	-0.958	8.528	-0.287	-0.287	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.889	-0.934	11.446	0.231	0.231	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.007	-0.003	10.131	0.006	0.006	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.018	-0.012	11.926	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.032	-0.010	14.166	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.021	0.012	14.009	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.016	-0.011	13.275	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.926	0.964	17.384	0.049	0.049	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.929	-0.947	19.988	0.092	0.092	0.000	0.000	0.000	0.000
54	A	63	ASN	0	-0.112	-0.071	19.798	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	64	CYS	0	-0.042	0.011	21.741	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.874	0.920	23.297	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.046	0.030	27.152	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.812	0.905	27.828	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	92	GLN	0	-0.017	-0.012	34.264	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	VAL	0	0.057	0.017	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	94	GLY	0	-0.009	-0.003	28.246	0.007	0.007	0.000	0.000	0.000	0.000
62	A	95	GLY	0	-0.012	-0.002	24.776	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	96	ALA	0	0.008	0.006	19.292	0.015	0.015	0.000	0.000	0.000	0.000
64	A	97	THR	0	-0.062	-0.029	18.749	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.011	-0.004	13.220	0.033	0.033	0.000	0.000	0.000	0.000
66	A	99	PHE	0	0.010	0.014	12.983	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	100	VAL	0	0.034	0.007	7.955	0.108	0.108	0.000	0.000	0.000	0.000
68	A	101	MET	0	-0.009	0.011	7.656	-0.126	-0.126	0.000	0.000	0.000	0.000
69	A	102	PRO	0	0.022	0.001	5.928	-0.645	-0.645	0.000	0.000	0.000	0.000
70	A	103	VAL	0	-0.024	-0.017	2.442	-0.697	0.504	2.036	-0.657	-2.579	-0.001
71	A	104	GLU	-1	-0.955	-0.964	3.496	-1.869	-1.214	0.021	-0.339	-0.336	-0.002
72	A	105	SER	0	-0.011	-0.007	5.123	0.332	0.332	0.000	0.000	0.000	0.000
73	A	106	PHE	0	0.004	-0.003	2.122	-2.919	-0.663	2.958	-1.185	-4.029	-0.009
74	A	107	HIS	0	-0.013	-0.009	4.239	-0.172	0.017	0.000	-0.062	-0.127	0.000
75	A	108	HIS	0	0.010	0.003	7.107	0.170	0.170	0.000	0.000	0.000	0.000
76	A	109	PHE	0	-0.010	0.007	8.783	-0.053	-0.053	0.000	0.000	0.000	0.000

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