FMO DATABASE

FMODB ID: 53ZQZ

Calculation Name: 4RWX-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	81
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-463630.258548
FMO2-HF: Nuclear repulsion	433572.666539
FMO2-HF: Total energy	-30057.592009
FMO2-MP2: Total energy	-30144.661947

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.
-226.87	-229.906	38.111	-17.269	-17.805	-0.164

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 : 1 / q_Mulliken : 0.760 / q_NPA : 0.868

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	0.029	0.020	3.388	3.048	5.481	0.011	-1.172	-1.272	-0.004
4	A	4	ILE	0	-0.003	-0.002	5.497	2.365	2.365	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.004	0.000	8.614	1.680	1.680	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.026	0.011	11.948	0.467	0.467	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.001	14.553	0.606	0.606	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.014	-0.005	17.794	0.178	0.178	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.033	0.018	20.485	0.700	0.700	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.841	-0.932	23.184	-11.682	-11.682	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.081	-0.053	24.837	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.779	-0.907	22.223	-12.129	-12.129	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.015	0.002	20.683	-0.620	-0.620	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.045	0.005	20.562	-0.716	-0.716	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.900	0.968	21.875	11.723	11.723	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.021	0.030	16.079	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.008	-0.019	16.933	-0.736	-0.736	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.920	-0.939	17.500	-13.182	-13.182	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.025	-0.028	18.692	-0.322	-0.322	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.004	-0.002	12.417	-0.572	-0.572	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.031	13.758	-1.037	-1.037	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.927	0.974	15.377	12.856	12.856	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	0.002	14.951	0.155	0.155	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.031	-0.014	11.600	-1.035	-1.035	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.002	0.013	8.548	-1.950	-1.950	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.010	0.017	8.622	1.784	1.784	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.020	-0.021	9.195	-1.641	-1.641	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.005	0.000	11.555	1.315	1.315	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.910	0.956	13.778	13.800	13.800	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	-0.006	15.314	0.430	0.430	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.003	-0.010	18.918	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	32	NME	0	0.008	0.032	22.263	0.289	0.289	0.000	0.000	0.000	0.000
33	A	40	ACE	0	0.004	-0.008	27.576	0.103	0.103	0.000	0.000	0.000	0.000
34	A	41	ASN	0	-0.020	-0.026	22.437	0.048	0.048	0.000	0.000	0.000	0.000
35	A	42	THR	0	-0.039	-0.013	19.102	0.133	0.133	0.000	0.000	0.000	0.000
36	A	43	THR	0	-0.001	0.008	15.167	-0.380	-0.380	0.000	0.000	0.000	0.000
37	A	44	PHE	0	-0.022	-0.025	13.355	0.331	0.331	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.007	0.007	9.004	-0.757	-0.757	0.000	0.000	0.000	0.000
39	A	46	ILE	0	0.019	-0.008	7.760	1.011	1.011	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.004	0.021	4.330	-2.828	-2.765	0.000	-0.021	-0.042	0.000
41	A	48	THR	0	-0.028	-0.018	3.358	3.335	4.034	0.019	-0.189	-0.529	0.000
42	A	49	GLU	-1	-0.815	-0.914	2.251	-64.930	-60.404	3.812	-3.867	-4.471	-0.039
43	A	50	ASP	-1	-0.852	-0.940	1.650	-122.697	-137.755	32.027	-10.471	-6.498	-0.111
44	A	51	GLU	-1	-0.872	-0.948	4.358	-36.968	-36.667	0.001	-0.123	-0.178	-0.001
45	A	52	ARG	1	0.839	0.906	6.698	31.699	31.699	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.004	0.007	5.922	2.493	2.493	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.888	-0.958	8.360	-21.377	-21.377	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.909	-0.943	11.479	-20.892	-20.892	0.000	0.000	0.000	0.000
49	A	56	ALA	0	-0.008	-0.007	10.058	1.845	1.845	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.024	-0.017	11.998	1.990	1.990	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.002	0.009	14.044	1.698	1.698	0.000	0.000	0.000	0.000
52	A	59	ILE	0	0.011	0.008	14.467	1.377	1.377	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.022	-0.017	12.904	1.165	1.165	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.924	0.955	17.220	15.125	15.125	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.979	-0.973	19.885	-13.032	-13.032	0.000	0.000	0.000	0.000
56	A	63	ASN	0	-0.073	-0.047	19.184	1.484	1.484	0.000	0.000	0.000	0.000
57	A	64	CYS	0	0.006	0.016	21.399	0.351	0.351	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.903	0.953	23.048	12.114	12.114	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.024	0.009	26.845	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.997	1.017	27.852	10.519	10.519	0.000	0.000	0.000	0.000
61	A	68	NME	0	-0.118	0.016	31.129	0.247	0.247	0.000	0.000	0.000	0.000
62	A	91	ACE	0	0.035	-0.066	34.295	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	92	GLN	0	-0.008	-0.017	33.439	0.090	0.090	0.000	0.000	0.000	0.000
64	A	93	VAL	0	0.014	0.016	29.381	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	94	GLY	0	0.004	-0.007	27.448	0.047	0.047	0.000	0.000	0.000	0.000
66	A	95	GLY	0	-0.014	0.004	24.288	0.062	0.062	0.000	0.000	0.000	0.000
67	A	96	ALA	0	-0.002	-0.001	18.908	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	97	THR	0	-0.022	0.005	18.179	0.205	0.205	0.000	0.000	0.000	0.000
69	A	98	VAL	0	-0.004	-0.006	12.797	-0.264	-0.264	0.000	0.000	0.000	0.000
70	A	99	PHE	0	-0.008	0.008	12.966	0.315	0.315	0.000	0.000	0.000	0.000
71	A	100	VAL	0	0.028	0.010	7.802	-1.272	-1.272	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.013	-0.003	7.930	1.374	1.374	0.000	0.000	0.000	0.000
73	A	102	PRO	0	-0.003	-0.003	5.673	-7.266	-7.266	0.000	0.000	0.000	0.000
74	A	103	VAL	0	-0.016	-0.007	2.270	4.212	5.654	1.026	-0.653	-1.815	-0.004
75	A	104	GLU	-1	-0.937	-0.960	4.065	-35.438	-35.225	0.001	-0.082	-0.132	0.000
76	A	105	SER	0	-0.031	-0.023	5.091	-0.599	-0.599	0.000	0.000	0.000	0.000
77	A	106	PHE	0	0.007	0.000	2.310	-1.091	1.144	1.214	-0.665	-2.784	-0.005
78	A	107	HIS	0	-0.008	-0.007	4.434	2.751	2.861	0.000	-0.026	-0.084	0.000
79	A	108	HIS	0	0.002	-0.002	7.676	0.359	0.359	0.000	0.000	0.000	0.000
80	A	109	PHE	0	-0.032	-0.013	9.472	0.482	0.482	0.000	0.000	0.000	0.000
81	A	110	NME	0	0.031	0.027	13.129	0.930	0.930	0.000	0.000	0.000	0.000

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