FMO DATABASE

FMODB ID: K37Z3

Calculation Name: 4RWX-C-Xray319

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: 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	85
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-509508.662344
FMO2-HF: Nuclear repulsion	477012.882832
FMO2-HF: Total energy	-32495.779512
FMO2-MP2: Total energy	-32590.168509

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.
-238.008	-233.43	29.658	-17.049	-17.188	-0.168

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 : 1 / q_Mulliken : 0.749 / q_NPA : 0.863

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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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	0.028	0.017	3.428	2.562	5.052	0.007	-1.217	-1.279	-0.004
4	C	4	ILE	0	0.009	0.005	5.526	2.167	2.167	0.000	0.000	0.000	0.000
5	C	5	PHE	0	-0.014	-0.008	8.661	1.649	1.649	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.033	0.016	11.994	0.473	0.473	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.037	-0.008	14.713	0.583	0.583	0.000	0.000	0.000	0.000
8	C	8	VAL	0	0.039	0.012	17.977	0.158	0.158	0.000	0.000	0.000	0.000
9	C	9	GLN	0	0.010	-0.001	20.711	-0.006	-0.006	0.000	0.000	0.000	0.000
10	C	10	ASP	-1	-0.842	-0.936	23.340	-11.711	-11.711	0.000	0.000	0.000	0.000
11	C	11	GLN	0	-0.061	-0.030	25.169	-0.088	-0.088	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.816	-0.928	22.327	-12.151	-12.151	0.000	0.000	0.000	0.000
13	C	13	SER	0	-0.037	-0.014	20.881	-0.515	-0.515	0.000	0.000	0.000	0.000
14	C	14	ASN	0	-0.007	-0.014	20.781	-0.732	-0.732	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.971	0.989	22.202	11.786	11.786	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.026	0.028	16.235	-0.328	-0.328	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.008	-0.010	17.188	-0.758	-0.758	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.937	-0.955	17.896	-13.059	-13.059	0.000	0.000	0.000	0.000
19	C	19	ALA	0	-0.026	-0.027	18.872	-0.299	-0.299	0.000	0.000	0.000	0.000
20	C	20	LEU	0	-0.004	-0.004	12.598	-0.606	-0.606	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.012	0.018	14.153	-1.007	-1.007	0.000	0.000	0.000	0.000
22	C	22	LYS	1	0.918	0.960	15.798	12.583	12.583	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.013	0.022	15.264	0.146	0.146	0.000	0.000	0.000	0.000
24	C	24	ASN	0	-0.003	0.008	12.080	-0.690	-0.690	0.000	0.000	0.000	0.000
25	C	25	PHE	0	-0.007	0.011	8.752	-1.647	-1.647	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.013	0.021	9.010	1.745	1.745	0.000	0.000	0.000	0.000
27	C	27	ALA	0	-0.024	-0.023	9.401	-1.745	-1.745	0.000	0.000	0.000	0.000
28	C	28	THR	0	-0.012	-0.004	11.733	1.219	1.219	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.921	0.977	13.846	13.292	13.292	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.012	-0.003	15.852	0.480	0.480	0.000	0.000	0.000	0.000
31	C	31	ALA	0	0.025	0.016	18.991	0.020	0.020	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.075	-0.068	19.891	-0.098	-0.098	0.000	0.000	0.000	0.000
33	C	33	THR	0	0.033	0.006	23.205	0.422	0.422	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.019	0.019	23.845	0.161	0.161	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.033	0.003	20.439	0.126	0.126	0.000	0.000	0.000	0.000
36	C	36	PHE	0	-0.017	-0.013	21.186	-0.338	-0.338	0.000	0.000	0.000	0.000
37	C	37	LEU	0	0.015	0.013	23.869	0.443	0.443	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.793	0.891	26.091	10.874	10.874	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.070	0.030	27.274	-0.216	-0.216	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.001	0.015	27.243	0.243	0.243	0.000	0.000	0.000	0.000
41	C	41	ASN	0	0.023	0.040	22.572	0.122	0.122	0.000	0.000	0.000	0.000
42	C	42	THR	0	0.016	0.006	19.027	0.125	0.125	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.014	0.001	15.176	-0.341	-0.341	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.008	-0.019	13.462	0.330	0.330	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.011	-0.002	9.959	-0.685	-0.685	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.034	-0.001	7.919	0.964	0.964	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.003	0.017	4.399	-2.915	-2.864	0.000	-0.017	-0.033	0.000
48	C	48	THR	0	0.014	-0.003	3.400	6.092	6.712	0.011	-0.169	-0.463	0.000
49	C	49	GLU	-1	-0.847	-0.937	2.249	-65.249	-60.381	3.099	-3.764	-4.203	-0.038
50	C	50	ASP	-1	-0.853	-0.930	1.671	-121.711	-129.574	24.611	-10.356	-6.393	-0.119
51	C	51	GLU	-1	-0.879	-0.941	4.256	-40.281	-39.925	0.000	-0.173	-0.184	-0.001
52	C	52	ARG	1	0.798	0.876	6.725	31.095	31.095	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.000	0.002	5.919	2.084	2.084	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.904	-0.960	8.342	-21.682	-21.682	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.909	-0.944	11.564	-21.040	-21.040	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.007	0.000	10.148	1.798	1.798	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.034	-0.029	11.436	1.916	1.916	0.000	0.000	0.000	0.000
58	C	58	ALA	0	0.002	0.012	13.957	1.665	1.665	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.026	0.020	14.597	1.312	1.312	0.000	0.000	0.000	0.000
60	C	60	ILE	0	-0.019	0.006	13.027	1.173	1.173	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.933	0.959	17.298	15.613	15.613	0.000	0.000	0.000	0.000
62	C	62	GLU	-1	-0.968	-0.983	19.877	-12.864	-12.864	0.000	0.000	0.000	0.000
63	C	63	ASN	0	-0.095	-0.071	19.715	1.230	1.230	0.000	0.000	0.000	0.000
64	C	64	CYS	0	-0.038	-0.002	19.999	0.123	0.123	0.000	0.000	0.000	0.000
65	C	65	NME	0	-0.009	0.013	22.260	0.590	0.590	0.000	0.000	0.000	0.000
66	C	95	ACE	0	-0.006	-0.012	24.431	0.122	0.122	0.000	0.000	0.000	0.000
67	C	96	ALA	0	0.023	0.004	19.054	-0.129	-0.129	0.000	0.000	0.000	0.000
68	C	97	THR	0	-0.025	0.004	18.342	0.170	0.170	0.000	0.000	0.000	0.000
69	C	98	VAL	0	-0.012	-0.010	12.939	-0.313	-0.313	0.000	0.000	0.000	0.000
70	C	99	PHE	0	-0.008	0.008	13.057	0.291	0.291	0.000	0.000	0.000	0.000
71	C	100	VAL	0	0.027	0.013	7.932	-1.377	-1.377	0.000	0.000	0.000	0.000
72	C	101	MET	0	-0.019	-0.007	7.963	1.333	1.333	0.000	0.000	0.000	0.000
73	C	102	PRO	0	-0.007	-0.004	5.771	-7.245	-7.245	0.000	0.000	0.000	0.000
74	C	103	VAL	0	-0.016	-0.007	2.267	4.382	5.837	1.041	-0.670	-1.826	-0.003
75	C	104	GLU	-1	-0.913	-0.953	4.111	-34.392	-34.182	0.001	-0.076	-0.135	0.000
76	C	105	SER	0	-0.035	-0.012	5.514	-0.969	-0.969	0.000	0.000	0.000	0.000
77	C	106	PHE	0	0.047	0.017	2.426	-1.574	0.718	0.888	-0.593	-2.587	-0.003
78	C	107	HIS	1	0.850	0.905	4.556	29.009	29.108	0.000	-0.014	-0.085	0.000
79	C	108	HIS	0	0.046	0.033	7.589	-0.469	-0.469	0.000	0.000	0.000	0.000
80	C	109	PHE	0	-0.011	0.000	9.315	0.197	0.197	0.000	0.000	0.000	0.000
81	C	110	LEU	0	-0.012	-0.018	12.992	-0.015	-0.015	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.879	-0.909	14.883	-12.721	-12.721	0.000	0.000	0.000	0.000
83	C	112	HIS	0	-0.037	-0.018	17.304	0.231	0.231	0.000	0.000	0.000	0.000
84	C	113	HIS	0	-0.053	-0.054	21.274	0.414	0.414	0.000	0.000	0.000	0.000
85	C	114	HIS	-1	-0.977	-0.972	24.750	-9.555	-9.555	0.000	0.000	0.000	0.000

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