FMO DATABASE

FMODB ID: LJ399

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

Total energy (hartree)

FMO2-HF: Electronic energy	-558063.423467
FMO2-HF: Nuclear repulsion	523354.083874
FMO2-HF: Total energy	-34709.339593
FMO2-MP2: Total energy	-34810.174896

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.
-34.337	-28.845	29.841	-14.351	-20.979	-0.133

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 : -0.029 / q_NPA : -0.012

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	0.013	0.005	3.813	0.507	3.222	0.050	-1.268	-1.496	-0.001
4	B	4	ILE	0	-0.003	-0.001	5.730	-0.531	-0.531	0.000	0.000	0.000	0.000
5	B	5	PHE	0	-0.004	-0.002	9.141	0.080	0.080	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.019	-0.004	12.310	-0.080	-0.080	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.010	0.013	15.318	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.039	0.008	18.510	-0.028	-0.028	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.029	0.024	21.259	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.797	-0.890	23.806	0.214	0.214	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.027	-0.020	25.402	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.786	-0.890	22.758	0.136	0.136	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.018	-0.005	21.000	0.018	0.018	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.021	0.020	20.530	0.030	0.030	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.889	0.939	21.385	-0.120	-0.120	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.007	0.021	16.607	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.001	-0.013	16.829	0.025	0.025	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.906	-0.943	17.228	0.145	0.145	0.000	0.000	0.000	0.000
19	B	19	ALA	0	-0.025	-0.017	18.554	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.007	0.000	12.481	-0.015	-0.015	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.017	-0.024	13.482	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.950	0.982	14.747	-0.051	-0.051	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.002	-0.002	14.353	-0.051	-0.051	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.077	-0.028	11.034	-0.055	-0.055	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.016	0.015	8.149	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.014	0.017	8.026	-0.137	-0.137	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.009	-0.001	8.793	0.377	0.377	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.026	-0.022	11.557	-0.112	-0.112	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.842	0.917	14.120	-0.215	-0.215	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.021	0.013	15.685	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	31	ALA	0	-0.002	-0.003	19.164	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.014	-0.019	20.347	0.012	0.012	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.025	-0.043	23.502	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.038	0.045	26.063	0.005	0.005	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.026	0.005	26.928	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.015	-0.018	29.446	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.050	0.033	29.335	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.880	0.936	30.223	-0.112	-0.112	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.014	0.012	27.741	0.002	0.002	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.018	0.011	27.266	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.070	-0.048	23.201	-0.017	-0.017	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.005	0.018	19.218	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.010	-0.001	15.869	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.004	-0.006	13.954	0.002	0.002	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.002	0.010	9.662	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.001	-0.017	8.102	-0.141	-0.141	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.010	0.031	4.821	-0.157	-0.016	0.005	-0.052	-0.094	0.000
48	B	48	THR	0	-0.030	-0.042	3.490	-2.664	-1.617	0.370	-0.310	-1.108	0.001
49	B	49	GLU	-1	-0.755	-0.888	2.069	-23.030	-18.287	13.261	-7.859	-10.145	-0.092
50	B	50	ASP	-1	-0.815	-0.885	1.797	-4.573	-11.773	12.871	-3.058	-2.612	-0.035
51	B	51	GLU	-1	-0.949	-0.979	4.312	-0.612	-0.473	0.000	-0.063	-0.076	0.000
52	B	52	ARG	1	0.866	0.938	6.924	0.478	0.478	0.000	0.000	0.000	0.000
53	B	53	VAL	0	0.000	-0.006	6.205	0.330	0.330	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.903	-0.950	8.747	0.043	0.043	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.893	-0.945	11.869	-0.120	-0.120	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.001	0.003	10.346	0.041	0.041	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.011	-0.012	12.025	0.017	0.017	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.025	-0.007	14.253	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.029	0.014	14.243	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	60	ILE	0	0.010	-0.010	13.554	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.911	0.956	17.690	-0.081	-0.081	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.927	-0.943	20.051	0.060	0.060	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.066	-0.052	20.036	-0.020	-0.020	0.000	0.000	0.000	0.000
64	B	64	CYS	0	0.024	0.052	22.028	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.841	0.923	23.539	-0.107	-0.107	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.016	0.001	27.315	0.008	0.008	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.890	0.948	28.126	-0.132	-0.132	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.935	-0.971	31.980	0.061	0.061	0.000	0.000	0.000	0.000
69	B	92	GLN	0	-0.063	-0.038	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	93	VAL	0	0.019	0.005	31.041	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	94	GLY	0	-0.003	0.003	28.444	0.003	0.003	0.000	0.000	0.000	0.000
72	B	95	GLY	0	-0.017	-0.015	25.152	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	96	ALA	0	-0.001	-0.002	19.871	0.008	0.008	0.000	0.000	0.000	0.000
74	B	97	THR	0	-0.067	-0.032	18.946	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	98	VAL	0	-0.007	-0.001	13.326	0.031	0.031	0.000	0.000	0.000	0.000
76	B	99	PHE	0	0.009	0.013	13.191	-0.053	-0.053	0.000	0.000	0.000	0.000
77	B	100	VAL	0	0.035	0.005	7.695	0.107	0.107	0.000	0.000	0.000	0.000
78	B	101	MET	0	-0.010	0.010	7.841	-0.114	-0.114	0.000	0.000	0.000	0.000
79	B	102	PRO	0	0.021	0.000	6.090	-0.053	-0.053	0.000	0.000	0.000	0.000
80	B	103	VAL	0	-0.029	-0.016	2.381	-1.750	-0.424	1.178	-0.508	-1.996	0.000
81	B	104	GLU	-1	-0.955	-0.966	3.604	0.855	1.336	0.011	-0.216	-0.275	-0.001
82	B	105	SER	0	0.009	0.004	5.209	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	106	PHE	0	-0.010	-0.007	2.174	-2.168	-0.241	2.095	-0.962	-3.060	-0.005
84	B	107	HIS	0	-0.021	-0.015	4.259	-0.593	-0.420	0.000	-0.055	-0.117	0.000
85	B	108	HIS	0	-0.002	-0.001	6.787	0.313	0.313	0.000	0.000	0.000	0.000
86	B	109	PHE	0	-0.001	-0.004	8.550	-0.100	-0.100	0.000	0.000	0.000	0.000
87	B	110	LEU	0	-0.025	-0.020	12.251	0.046	0.046	0.000	0.000	0.000	0.000
88	B	111	GLU	-1	-0.885	-0.913	14.643	-0.040	-0.040	0.000	0.000	0.000	0.000
89	B	112	HIS	0	-0.025	-0.021	17.589	0.008	0.008	0.000	0.000	0.000	0.000
90	B	113	HIS	0	-0.054	-0.026	21.415	-0.005	-0.005	0.000	0.000	0.000	0.000

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