FMO DATABASE

FMODB ID: J3979

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	OptH
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	-557130.126338
FMO2-HF: Nuclear repulsion	522421.556564
FMO2-HF: Total energy	-34708.569775
FMO2-MP2: Total energy	-34809.442054

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.
-25.484	-39.133	51.622	-20.968	-17.006	-0.111

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 : -0.053 / q_NPA : -0.032

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	0.002	0.001	3.411	-1.254	1.400	0.002	-1.342	-1.314	0.002
4	B	4	ILE	0	-0.011	-0.008	5.478	-0.118	-0.118	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.005	-0.001	8.637	0.159	0.159	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.030	0.010	11.965	-0.068	-0.068	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.017	0.002	14.628	0.031	0.031	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.039	0.009	17.883	-0.028	-0.028	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.039	0.030	20.591	0.005	0.005	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.819	-0.911	23.291	0.165	0.165	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.057	-0.040	24.944	0.004	0.004	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.811	-0.921	22.499	0.094	0.094	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.014	-0.010	20.847	0.019	0.019	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.009	-0.003	20.696	0.029	0.029	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.935	0.983	22.018	-0.094	-0.094	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.013	0.022	16.200	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.018	-0.005	17.102	0.027	0.027	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.935	-0.953	17.746	0.224	0.224	0.000	0.000	0.000	0.000
19	B	19	ALA	0	-0.009	-0.017	18.853	0.008	0.008	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.001	0.000	12.559	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.000	0.004	14.008	0.048	0.048	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.934	0.985	15.599	-0.100	-0.100	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.005	0.003	15.173	-0.038	-0.038	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.030	-0.013	11.867	0.006	0.006	0.000	0.000	0.000	0.000
25	B	25	PHE	0	-0.011	0.019	8.699	0.159	0.159	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.006	0.015	8.831	-0.156	-0.156	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.016	-0.018	9.313	0.165	0.165	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.002	0.004	11.543	-0.042	-0.042	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.955	0.992	13.739	-0.281	-0.281	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.011	0.009	15.423	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	ALA	0	-0.019	-0.013	18.735	-0.024	-0.024	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.041	-0.043	19.816	0.001	0.001	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.006	-0.020	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.060	0.050	25.220	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.003	-0.006	26.471	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.010	-0.017	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.034	0.021	29.531	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.878	0.938	29.417	-0.082	-0.082	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.013	0.015	27.193	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.018	0.020	26.286	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.022	-0.027	22.411	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	42	THR	0	-0.019	0.005	19.188	0.009	0.009	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.014	0.010	15.179	-0.020	-0.020	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.020	-0.017	13.420	0.022	0.022	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.005	0.004	8.976	-0.045	-0.045	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.008	-0.014	7.886	0.095	0.095	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.019	0.032	4.366	-0.508	-0.446	-0.001	-0.019	-0.041	0.000
48	B	48	THR	0	-0.024	-0.028	3.354	-0.021	0.683	0.016	-0.202	-0.519	0.000
49	B	49	GLU	-1	-0.777	-0.883	2.259	-19.001	-12.915	5.310	-5.048	-6.348	-0.054
50	B	50	ASP	-1	-0.863	-0.945	1.522	-2.176	-29.462	44.492	-12.937	-4.269	-0.056
51	B	51	GLU	-1	-0.955	-0.976	4.096	-0.636	-0.254	0.001	-0.199	-0.184	-0.001
52	B	52	ARG	1	0.831	0.888	6.776	0.131	0.131	0.000	0.000	0.000	0.000
53	B	53	VAL	0	0.000	0.001	5.965	0.319	0.319	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.928	-0.973	8.397	-0.131	-0.131	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.901	-0.944	11.581	-0.206	-0.206	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.006	0.002	10.126	0.087	0.087	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.024	-0.022	12.034	0.059	0.059	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.004	0.018	14.104	0.035	0.035	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.041	0.023	14.615	0.023	0.023	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.009	0.002	13.006	0.016	0.016	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.921	0.954	17.323	0.055	0.055	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.970	-0.970	19.969	0.020	0.020	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.128	-0.084	19.197	0.004	0.004	0.000	0.000	0.000	0.000
64	B	64	CYS	0	-0.005	0.012	21.648	0.015	0.015	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.916	0.955	23.255	-0.065	-0.065	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.019	-0.015	27.069	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.850	0.919	27.712	-0.087	-0.087	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.928	-0.963	31.375	0.038	0.038	0.000	0.000	0.000	0.000
69	B	92	GLN	0	-0.029	-0.020	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	93	VAL	0	0.033	0.014	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	94	GLY	0	-0.004	-0.001	27.682	0.008	0.008	0.000	0.000	0.000	0.000
72	B	95	GLY	0	-0.019	-0.002	24.402	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	96	ALA	0	-0.019	-0.011	19.069	0.015	0.015	0.000	0.000	0.000	0.000
74	B	97	THR	0	-0.024	0.000	18.248	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	98	VAL	0	-0.004	-0.007	12.864	0.033	0.033	0.000	0.000	0.000	0.000
76	B	99	PHE	0	-0.005	0.012	13.011	-0.030	-0.030	0.000	0.000	0.000	0.000
77	B	100	VAL	0	0.022	0.007	7.907	0.043	0.043	0.000	0.000	0.000	0.000
78	B	101	MET	0	-0.026	-0.010	7.899	0.003	0.003	0.000	0.000	0.000	0.000
79	B	102	PRO	0	-0.007	-0.004	6.045	-0.300	-0.300	0.000	0.000	0.000	0.000
80	B	103	VAL	0	-0.005	-0.002	2.234	-1.856	-0.498	1.123	-0.630	-1.852	0.000
81	B	104	GLU	-1	-0.952	-0.959	4.007	0.984	1.231	0.001	-0.069	-0.179	0.000
82	B	105	SER	0	0.002	0.000	5.163	-0.111	-0.111	0.000	0.000	0.000	0.000
83	B	106	PHE	0	0.014	0.011	2.475	-0.871	1.186	0.679	-0.508	-2.228	-0.002
84	B	107	HIS	0	-0.033	-0.038	4.614	-0.678	-0.591	-0.001	-0.014	-0.072	0.000
85	B	108	HIS	0	-0.003	0.004	7.867	0.478	0.478	0.000	0.000	0.000	0.000
86	B	109	PHE	0	-0.009	0.000	9.565	-0.202	-0.202	0.000	0.000	0.000	0.000
87	B	110	LEU	0	-0.020	-0.022	13.287	0.054	0.054	0.000	0.000	0.000	0.000
88	B	111	GLU	-1	-0.884	-0.915	15.316	0.197	0.197	0.000	0.000	0.000	0.000
89	B	112	HIS	0	-0.005	-0.011	17.687	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	113	HIS	0	-0.080	-0.043	21.805	-0.036	-0.036	0.000	0.000	0.000	0.000

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