FMO DATABASE

FMODB ID: N1GJQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-503035.679711
FMO2-HF: Nuclear repulsion	470710.059457
FMO2-HF: Total energy	-32325.620254
FMO2-MP2: Total energy	-32419.436266

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.
-21.768	-16.853	20.42	-9.8	-15.531	-0.088

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 : -0.046 / q_NPA : -0.025

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	0.002	0.004	3.312	-0.470	2.226	0.059	-1.257	-1.498	-0.004
4	C	4	ILE	0	0.010	0.010	5.364	-0.120	-0.087	-0.001	-0.002	-0.030	0.000
5	C	5	PHE	0	-0.010	-0.007	8.764	0.177	0.177	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.020	-0.004	11.917	-0.049	-0.049	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.036	0.001	14.980	0.023	0.023	0.000	0.000	0.000	0.000
8	C	8	VAL	0	0.021	0.006	18.342	-0.018	-0.018	0.000	0.000	0.000	0.000
9	C	9	GLN	0	0.029	0.013	20.991	0.008	0.008	0.000	0.000	0.000	0.000
10	C	10	ASP	-1	-0.795	-0.897	24.038	0.041	0.041	0.000	0.000	0.000	0.000
11	C	11	GLN	0	-0.020	-0.019	25.496	0.006	0.006	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.820	-0.909	23.114	-0.013	-0.013	0.000	0.000	0.000	0.000
13	C	13	SER	0	-0.005	-0.006	20.937	0.004	0.004	0.000	0.000	0.000	0.000
14	C	14	ASN	0	-0.035	-0.025	20.769	0.014	0.014	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.839	0.910	21.833	0.017	0.017	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.059	0.033	16.469	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.022	0.003	16.992	0.011	0.011	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.843	-0.875	17.345	0.002	0.002	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.017	0.012	18.671	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.011	0.000	12.306	-0.013	-0.013	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.023	-0.022	13.795	0.012	0.012	0.000	0.000	0.000	0.000
22	C	22	LYS	1	0.802	0.876	15.176	0.003	0.003	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.007	0.006	14.390	-0.024	-0.024	0.000	0.000	0.000	0.000
24	C	24	ASN	0	-0.073	-0.031	11.271	-0.036	-0.036	0.000	0.000	0.000	0.000
25	C	25	PHE	0	0.018	0.018	8.176	-0.019	-0.019	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.016	0.015	8.205	-0.058	-0.058	0.000	0.000	0.000	0.000
27	C	27	ALA	0	-0.007	-0.004	8.806	0.202	0.202	0.000	0.000	0.000	0.000
28	C	28	THR	0	-0.034	-0.026	11.510	-0.017	-0.017	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.832	0.920	13.803	-0.091	-0.091	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.016	0.014	15.441	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	31	ALA	0	0.013	0.014	18.921	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.034	-0.032	20.042	0.008	0.008	0.000	0.000	0.000	0.000
33	C	33	THR	0	0.021	0.011	23.134	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.085	0.032	22.974	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.011	-0.001	23.098	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	36	PHE	0	-0.036	-0.018	19.740	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.023	-0.010	25.034	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.951	0.996	22.591	-0.005	-0.005	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.023	0.007	27.808	0.004	0.004	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.008	-0.003	27.129	0.001	0.001	0.000	0.000	0.000	0.000
41	C	41	ASN	0	-0.069	-0.022	22.516	0.000	0.000	0.000	0.000	0.000	0.000
42	C	42	THR	0	0.046	0.025	18.606	0.010	0.010	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.012	-0.014	15.390	-0.015	-0.015	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.005	-0.017	13.763	0.021	0.021	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.020	-0.007	10.073	-0.037	-0.037	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.009	-0.010	8.081	0.007	0.007	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.006	0.022	4.751	-0.383	-0.246	0.006	-0.048	-0.094	0.000
48	C	48	THR	0	-0.014	-0.030	3.565	-1.378	-0.419	0.223	-0.331	-0.850	-0.001
49	C	49	GLU	-1	-0.759	-0.854	2.709	-2.386	-0.372	4.039	-2.274	-3.779	-0.026
50	C	50	ASP	-1	-0.799	-0.878	1.795	-12.026	-17.135	12.165	-4.113	-2.944	-0.051
51	C	51	GLU	-1	-0.914	-0.969	4.433	-1.302	-1.154	-0.001	-0.043	-0.103	0.000
52	C	52	ARG	1	0.795	0.876	6.469	0.574	0.574	0.000	0.000	0.000	0.000
53	C	53	VAL	0	-0.009	-0.001	6.076	0.207	0.207	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.893	-0.959	8.569	-0.293	-0.293	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.881	-0.934	11.624	-0.285	-0.285	0.000	0.000	0.000	0.000
56	C	56	ALA	0	-0.007	-0.001	10.303	0.070	0.070	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.034	-0.025	11.790	0.062	0.062	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.032	-0.010	14.119	0.039	0.039	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.035	0.020	14.254	0.028	0.028	0.000	0.000	0.000	0.000
60	C	60	ILE	0	-0.007	-0.019	13.486	0.023	0.023	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.901	0.949	17.614	0.135	0.135	0.000	0.000	0.000	0.000
62	C	62	GLU	-1	-0.948	-0.962	20.033	-0.076	-0.076	0.000	0.000	0.000	0.000
63	C	63	ASN	0	-0.081	-0.048	19.908	0.018	0.018	0.000	0.000	0.000	0.000
64	C	64	CYS	0	-0.025	0.015	20.678	0.018	0.018	0.000	0.000	0.000	0.000
65	C	96	ALA	0	0.010	0.002	19.586	0.003	0.003	0.000	0.000	0.000	0.000
66	C	97	THR	0	-0.097	-0.052	18.767	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.010	0.007	13.451	0.020	0.020	0.000	0.000	0.000	0.000
68	C	99	PHE	0	-0.002	0.004	12.928	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	100	VAL	0	0.045	0.013	8.005	0.028	0.028	0.000	0.000	0.000	0.000
70	C	101	MET	0	-0.014	0.009	7.632	0.003	0.003	0.000	0.000	0.000	0.000
71	C	102	PRO	0	0.030	0.006	6.091	-0.556	-0.556	0.000	0.000	0.000	0.000
72	C	103	VAL	0	-0.014	-0.016	2.584	-1.555	-0.170	0.522	-0.359	-1.547	-0.001
73	C	104	GLU	-1	-0.936	-0.955	3.697	1.481	1.893	0.007	-0.187	-0.231	-0.001
74	C	105	SER	0	-0.003	-0.010	5.185	0.170	0.170	0.000	0.000	0.000	0.000
75	C	106	PHE	0	0.031	0.026	2.073	-3.135	-1.152	3.397	-1.107	-4.273	-0.004
76	C	107	HIS	1	0.835	0.898	3.940	-1.008	-0.751	0.004	-0.079	-0.182	0.000
77	C	108	HIS	0	0.049	0.035	6.686	0.199	0.199	0.000	0.000	0.000	0.000
78	C	109	PHE	0	-0.007	-0.007	8.304	-0.057	-0.057	0.000	0.000	0.000	0.000
79	C	110	LEU	0	-0.011	-0.012	11.987	0.013	0.013	0.000	0.000	0.000	0.000
80	C	111	GLU	-1	-0.888	-0.917	14.477	0.059	0.059	0.000	0.000	0.000	0.000
81	C	112	HIS	0	-0.013	-0.011	16.549	0.004	0.004	0.000	0.000	0.000	0.000
82	C	113	HIS	0	-0.015	-0.011	21.056	-0.008	-0.008	0.000	0.000	0.000	0.000
83	C	114	HIS	0	-0.041	-0.017	24.576	-0.006	-0.006	0.000	0.000	0.000	0.000

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