FMO DATABASE

FMODB ID: 82V4Y

Calculation Name: 4RWX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWX

Chain ID: C

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-501253.281332
FMO2-HF: Nuclear repulsion	468927.864882
FMO2-HF: Total energy	-32325.41645
FMO2-MP2: Total energy	-32419.227423

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-19.892	-20.393	27.51	-11.634	-15.377	-0.095

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.041

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	C	3	LEU	0	-0.010	-0.001	3.554	-0.667	1.663	-0.007	-1.109	-1.215	0.000
4	C	4	ILE	0	0.001	-0.003	5.448	0.015	0.015	0.000	0.000	0.000	0.000
5	C	5	PHE	0	-0.014	-0.009	8.720	0.175	0.175	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.037	0.014	11.982	-0.036	-0.036	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.044	-0.013	14.793	0.031	0.031	0.000	0.000	0.000	0.000
8	C	8	VAL	0	0.022	0.004	18.157	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	9	GLN	0	0.022	0.008	20.822	0.005	0.005	0.000	0.000	0.000	0.000
10	C	10	ASP	-1	-0.809	-0.910	23.480	0.040	0.040	0.000	0.000	0.000	0.000
11	C	11	GLN	0	-0.026	-0.020	25.329	0.007	0.007	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.816	-0.906	22.639	-0.005	-0.005	0.000	0.000	0.000	0.000
13	C	13	SER	0	-0.001	0.014	21.056	0.010	0.010	0.000	0.000	0.000	0.000
14	C	14	ASN	0	-0.016	-0.026	20.992	0.016	0.016	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.876	0.917	22.225	0.005	0.005	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.055	0.044	16.739	0.001	0.001	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.027	0.007	17.203	0.012	0.012	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.857	-0.894	17.632	0.070	0.070	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.023	0.002	18.918	0.006	0.006	0.000	0.000	0.000	0.000
20	C	20	LEU	0	-0.004	0.000	12.646	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.006	-0.003	13.851	0.046	0.046	0.000	0.000	0.000	0.000
22	C	22	LYS	1	0.801	0.888	15.573	-0.043	-0.043	0.000	0.000	0.000	0.000
23	C	23	GLY	0	-0.006	0.008	14.909	-0.017	-0.017	0.000	0.000	0.000	0.000
24	C	24	ASN	0	-0.067	-0.035	11.711	0.003	0.003	0.000	0.000	0.000	0.000
25	C	25	PHE	0	0.004	0.009	8.385	0.086	0.086	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.003	0.014	8.808	-0.099	-0.099	0.000	0.000	0.000	0.000
27	C	27	ALA	0	-0.011	-0.016	9.260	0.116	0.116	0.000	0.000	0.000	0.000
28	C	28	THR	0	-0.041	-0.024	11.886	-0.016	-0.016	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.870	0.946	13.898	-0.119	-0.119	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.006	0.009	15.524	0.003	0.003	0.000	0.000	0.000	0.000
31	C	31	ALA	0	0.014	0.012	18.954	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.027	-0.033	19.915	0.003	0.003	0.000	0.000	0.000	0.000
33	C	33	THR	0	0.077	0.031	23.141	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.001	-0.010	22.758	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.032	0.016	23.110	0.001	0.001	0.000	0.000	0.000	0.000
36	C	36	PHE	0	-0.042	-0.009	19.812	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.011	-0.018	25.270	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.943	0.991	22.894	0.017	0.017	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.037	0.016	28.085	0.004	0.004	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.005	-0.005	27.091	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.064	-0.019	22.688	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	THR	0	0.017	0.006	18.717	0.012	0.012	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.030	-0.017	15.187	-0.018	-0.018	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.014	-0.023	13.606	0.025	0.025	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.015	-0.005	9.968	-0.045	-0.045	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.025	-0.007	8.406	0.089	0.089	0.000	0.000	0.000	0.000
47	C	47	GLY	0	0.004	0.026	4.523	-0.513	-0.447	0.000	-0.024	-0.042	0.000
48	C	48	THR	0	0.008	-0.010	3.694	-0.377	0.454	0.033	-0.261	-0.603	0.000
49	C	49	GLU	-1	-0.762	-0.856	2.266	-2.102	-0.093	6.050	-3.470	-4.588	-0.030
50	C	50	ASP	-1	-0.790	-0.875	1.710	-12.082	-21.967	18.744	-5.229	-3.630	-0.059
51	C	51	GLU	-1	-0.902	-0.957	4.176	-1.145	-0.842	0.001	-0.135	-0.169	-0.001
52	C	52	ARG	1	0.800	0.870	6.661	-0.176	-0.176	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.006	0.002	5.826	0.124	0.124	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.910	-0.964	8.361	-0.323	-0.323	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.904	-0.946	11.509	-0.163	-0.163	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.005	0.000	10.158	0.053	0.053	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.033	-0.027	11.742	0.048	0.048	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.019	0.000	13.974	0.037	0.037	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.041	0.026	14.236	0.023	0.023	0.000	0.000	0.000	0.000
60	C	60	ILE	0	-0.011	-0.009	13.199	0.016	0.016	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.923	0.956	17.587	0.127	0.127	0.000	0.000	0.000	0.000
62	C	62	GLU	-1	-0.978	-0.977	19.891	-0.042	-0.042	0.000	0.000	0.000	0.000
63	C	63	ASN	0	-0.070	-0.046	20.193	0.017	0.017	0.000	0.000	0.000	0.000
64	C	64	CYS	0	-0.039	0.011	20.349	0.014	0.014	0.000	0.000	0.000	0.000
65	C	96	ALA	0	0.005	0.002	19.236	0.003	0.003	0.000	0.000	0.000	0.000
66	C	97	THR	0	-0.085	-0.041	18.493	-0.007	-0.007	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.010	-0.001	13.012	0.018	0.018	0.000	0.000	0.000	0.000
68	C	99	PHE	0	-0.004	0.009	13.033	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	100	VAL	0	0.037	0.019	7.957	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	101	MET	0	-0.020	-0.006	7.902	0.079	0.079	0.000	0.000	0.000	0.000
71	C	102	PRO	0	0.022	0.007	6.038	-0.573	-0.573	0.000	0.000	0.000	0.000
72	C	103	VAL	0	-0.023	-0.013	2.382	-1.575	-0.217	0.740	-0.428	-1.670	0.000
73	C	104	GLU	-1	-0.920	-0.949	4.044	1.570	1.792	0.000	-0.060	-0.162	0.000
74	C	105	SER	0	-0.021	-0.016	5.375	0.225	0.225	0.000	0.000	0.000	0.000
75	C	106	PHE	0	0.033	0.020	2.238	-2.293	-0.183	1.950	-0.879	-3.182	-0.005
76	C	107	HIS	1	0.844	0.903	4.360	-0.764	-0.609	-0.001	-0.039	-0.116	0.000
77	C	108	HIS	0	0.057	0.035	6.919	0.184	0.184	0.000	0.000	0.000	0.000
78	C	109	PHE	0	-0.012	-0.002	8.453	-0.078	-0.078	0.000	0.000	0.000	0.000
79	C	110	LEU	0	-0.005	-0.008	12.178	0.025	0.025	0.000	0.000	0.000	0.000
80	C	111	GLU	-1	-0.886	-0.922	14.369	0.086	0.086	0.000	0.000	0.000	0.000
81	C	112	HIS	0	-0.028	-0.013	16.656	0.006	0.006	0.000	0.000	0.000	0.000
82	C	113	HIS	0	-0.003	-0.017	20.948	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	114	HIS	0	-0.040	-0.012	24.288	-0.004	-0.004	0.000	0.000	0.000	0.000

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