FMO DATABASE

FMODB ID: 43RKN

Calculation Name: 4RWX-B-Xray319

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: 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	93
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-564583.266604
FMO2-HF: Nuclear repulsion	529684.022641
FMO2-HF: Total energy	-34899.243963
FMO2-MP2: Total energy	-35000.784946

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.
-273.983	-269.524	35.096	-19.841	-19.716	-0.2

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 : 1 / q_Mulliken : 0.755 / q_NPA : 0.873

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	0.030	0.018	3.412	3.527	5.873	0.008	-1.117	-1.238	-0.003
4	B	4	ILE	0	-0.009	-0.005	5.477	2.094	2.094	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.014	0.004	8.638	1.700	1.700	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.028	0.010	11.964	0.457	0.457	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.010	0.006	14.629	0.635	0.635	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.038	0.008	17.884	0.228	0.228	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.031	0.018	20.592	0.697	0.697	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.835	-0.920	23.291	-11.673	-11.673	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.075	-0.047	24.945	0.321	0.321	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.798	-0.915	22.500	-11.942	-11.942	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.015	-0.010	20.848	-0.565	-0.565	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.011	-0.003	20.697	-0.656	-0.656	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.936	0.984	22.020	11.707	11.707	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.011	0.022	16.202	-0.253	-0.253	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.018	-0.006	17.104	-0.794	-0.794	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.931	-0.951	17.746	-12.997	-12.997	0.000	0.000	0.000	0.000
19	B	19	ALA	0	-0.005	-0.015	18.856	-0.332	-0.332	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.008	-0.004	12.562	-0.646	-0.646	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.002	0.004	14.008	-0.812	-0.812	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.939	0.989	15.599	13.117	13.117	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.006	0.004	15.173	0.136	0.136	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.027	-0.011	11.867	-1.060	-1.060	0.000	0.000	0.000	0.000
25	B	25	PHE	0	-0.016	0.016	8.699	-1.845	-1.845	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.009	0.017	8.831	1.761	1.761	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.022	-0.021	9.313	-1.605	-1.605	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.006	0.005	11.528	1.234	1.234	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.954	0.991	13.738	12.516	12.516	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.012	0.008	15.420	0.528	0.528	0.000	0.000	0.000	0.000
31	B	31	ALA	0	-0.024	-0.016	18.733	0.172	0.172	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.046	-0.044	19.814	-0.147	-0.147	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.036	0.008	23.144	0.218	0.218	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.062	0.051	25.219	-0.256	-0.256	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.011	-0.012	26.565	0.369	0.369	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.038	0.001	29.092	0.223	0.223	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.004	-0.006	31.185	0.235	0.235	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.941	0.967	30.324	8.728	8.728	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.008	0.006	26.896	-0.132	-0.132	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.027	0.005	26.298	0.309	0.309	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.028	-0.032	22.410	0.195	0.195	0.000	0.000	0.000	0.000
42	B	42	THR	0	-0.017	0.006	19.188	0.213	0.213	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.017	0.012	15.177	-0.311	-0.311	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.019	-0.017	13.421	0.304	0.304	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.004	0.005	8.973	-0.707	-0.707	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.015	-0.010	7.888	0.898	0.898	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.018	0.031	4.367	-2.829	-2.773	0.000	-0.019	-0.037	0.000
48	B	48	THR	0	-0.002	-0.015	3.374	5.819	6.495	0.017	-0.196	-0.496	0.000
49	B	49	GLU	-1	-0.781	-0.890	2.259	-120.864	-111.914	4.802	-6.575	-7.177	-0.078
50	B	50	ASP	-1	-0.845	-0.948	1.658	-116.647	-128.265	28.451	-10.509	-6.324	-0.112
51	B	51	GLU	-1	-0.934	-0.963	4.365	-26.412	-26.189	0.000	-0.104	-0.120	0.000
52	B	52	ARG	1	0.838	0.890	6.767	30.701	30.701	0.000	0.000	0.000	0.000
53	B	53	VAL	0	-0.011	-0.005	5.945	2.336	2.336	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.916	-0.967	8.379	-18.238	-18.238	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.897	-0.942	11.571	-21.120	-21.120	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.002	0.000	10.121	1.817	1.817	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.025	-0.022	12.018	1.878	1.878	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.012	0.021	14.092	1.637	1.637	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.041	0.024	14.619	1.304	1.304	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.010	0.001	13.009	1.215	1.215	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.924	0.956	17.326	15.256	15.256	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.968	-0.968	19.960	-13.287	-13.287	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.130	-0.085	19.201	1.413	1.413	0.000	0.000	0.000	0.000
64	B	64	CYS	0	-0.002	0.013	21.649	0.339	0.339	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.922	0.958	23.258	11.757	11.757	0.000	0.000	0.000	0.000
66	B	66	ALA	0	-0.028	-0.015	27.071	-0.110	-0.110	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.871	0.929	27.707	10.541	10.541	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.959	-0.985	31.376	-8.271	-8.271	0.000	0.000	0.000	0.000
69	B	69	NME	0	-0.042	0.053	34.198	0.241	0.241	0.000	0.000	0.000	0.000
70	B	91	ACE	0	-0.024	-0.081	33.884	-0.041	-0.041	0.000	0.000	0.000	0.000
71	B	92	GLN	0	0.033	0.009	33.521	0.137	0.137	0.000	0.000	0.000	0.000
72	B	93	VAL	0	0.057	0.037	29.778	-0.144	-0.144	0.000	0.000	0.000	0.000
73	B	94	GLY	0	-0.007	-0.004	27.682	0.007	0.007	0.000	0.000	0.000	0.000
74	B	95	GLY	0	-0.015	0.002	24.404	0.021	0.021	0.000	0.000	0.000	0.000
75	B	96	ALA	0	-0.017	-0.010	19.071	0.013	0.013	0.000	0.000	0.000	0.000
76	B	97	THR	0	-0.024	0.001	18.248	0.184	0.184	0.000	0.000	0.000	0.000
77	B	98	VAL	0	-0.004	-0.007	12.865	-0.256	-0.256	0.000	0.000	0.000	0.000
78	B	99	PHE	0	0.002	0.016	13.011	0.281	0.281	0.000	0.000	0.000	0.000
79	B	100	VAL	0	0.016	0.005	7.795	-1.242	-1.242	0.000	0.000	0.000	0.000
80	B	101	MET	0	-0.014	-0.005	7.898	1.283	1.283	0.000	0.000	0.000	0.000
81	B	102	PRO	0	-0.011	-0.007	5.651	-7.099	-7.099	0.000	0.000	0.000	0.000
82	B	103	VAL	0	-0.012	-0.006	2.231	4.638	6.035	1.168	-0.685	-1.881	-0.003
83	B	104	GLU	-1	-0.945	-0.958	4.013	-34.719	-34.463	0.001	-0.095	-0.163	0.000
84	B	105	SER	0	-0.002	0.000	5.162	-0.991	-0.991	0.000	0.000	0.000	0.000
85	B	106	PHE	0	0.001	0.003	2.471	-0.917	1.168	0.649	-0.525	-2.209	-0.004
86	B	107	HIS	0	-0.021	-0.032	4.611	1.960	2.048	0.000	-0.016	-0.071	0.000
87	B	108	HIS	0	-0.003	0.004	7.861	-0.471	-0.471	0.000	0.000	0.000	0.000
88	B	109	PHE	0	-0.004	0.003	9.563	0.395	0.395	0.000	0.000	0.000	0.000
89	B	110	LEU	0	-0.021	-0.022	13.284	0.080	0.080	0.000	0.000	0.000	0.000
90	B	111	GLU	-1	-0.875	-0.907	15.307	-12.564	-12.564	0.000	0.000	0.000	0.000
91	B	112	HIS	0	-0.016	-0.018	17.680	0.365	0.365	0.000	0.000	0.000	0.000
92	B	113	HIS	0	-0.066	-0.048	21.797	0.517	0.517	0.000	0.000	0.000	0.000
93	B	114	NME	0	-0.009	0.004	25.521	0.315	0.315	0.000	0.000	0.000	0.000

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