FMO DATABASE

FMODB ID: GN2Z1

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	OptH
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	-500978.929916
FMO2-HF: Nuclear repulsion	468654.146011
FMO2-HF: Total energy	-32324.783905
FMO2-MP2: Total energy	-32418.62088

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.
-22.093	-29.778	39.497	-16.38	-15.435	-0.089

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 : -0.010 / 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	0.002	3.427	-1.188	2.203	0.000	-1.818	-1.573	0.004
4	C	4	ILE	0	0.007	0.002	5.527	-0.164	-0.164	0.000	0.000	0.000	0.000
5	C	5	PHE	0	-0.021	-0.011	8.661	0.311	0.311	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.033	0.014	11.995	-0.076	-0.076	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.044	-0.015	14.713	0.069	0.069	0.000	0.000	0.000	0.000
8	C	8	VAL	0	0.023	0.004	17.976	-0.028	-0.028	0.000	0.000	0.000	0.000
9	C	9	GLN	0	0.016	0.004	20.710	0.004	0.004	0.000	0.000	0.000	0.000
10	C	10	ASP	-1	-0.826	-0.928	23.339	0.038	0.038	0.000	0.000	0.000	0.000
11	C	11	GLN	0	-0.059	-0.029	25.168	0.016	0.016	0.000	0.000	0.000	0.000
12	C	12	ASP	-1	-0.825	-0.933	22.325	-0.049	-0.049	0.000	0.000	0.000	0.000
13	C	13	SER	0	-0.035	-0.013	20.879	0.019	0.019	0.000	0.000	0.000	0.000
14	C	14	ASN	0	-0.010	-0.016	20.779	0.029	0.029	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.970	0.988	22.199	0.028	0.028	0.000	0.000	0.000	0.000
16	C	16	LEU	0	0.025	0.028	16.233	0.005	0.005	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.011	-0.008	17.186	0.019	0.019	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.941	-0.957	17.893	0.184	0.184	0.000	0.000	0.000	0.000
19	C	19	ALA	0	-0.027	-0.028	18.869	0.024	0.024	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.000	-0.001	12.595	0.001	0.001	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.009	0.017	14.153	0.092	0.092	0.000	0.000	0.000	0.000
22	C	22	LYS	1	0.914	0.957	15.798	-0.104	-0.104	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.012	0.022	15.264	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	24	ASN	0	-0.007	0.006	12.078	0.009	0.009	0.000	0.000	0.000	0.000
25	C	25	PHE	0	-0.001	0.015	8.752	0.194	0.194	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.010	0.019	9.010	-0.119	-0.119	0.000	0.000	0.000	0.000
27	C	27	ALA	0	-0.020	-0.021	9.399	0.071	0.071	0.000	0.000	0.000	0.000
28	C	28	THR	0	-0.017	-0.005	11.732	0.025	0.025	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.920	0.977	13.845	-0.235	-0.235	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.016	-0.005	15.855	0.016	0.016	0.000	0.000	0.000	0.000
31	C	31	ALA	0	0.024	0.015	18.992	-0.028	-0.028	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.087	-0.074	19.892	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	33	THR	0	0.035	-0.001	23.206	0.000	0.000	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.012	0.018	23.131	-0.013	-0.013	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.035	0.003	23.815	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	36	PHE	0	-0.026	-0.013	20.045	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	37	LEU	0	-0.014	-0.010	25.476	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	38	LYS	1	0.933	0.991	22.751	0.138	0.138	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.037	0.014	28.026	0.010	0.010	0.000	0.000	0.000	0.000
40	C	40	GLY	0	-0.009	-0.012	26.772	-0.005	-0.005	0.000	0.000	0.000	0.000
41	C	41	ASN	0	0.019	0.046	22.577	0.005	0.005	0.000	0.000	0.000	0.000
42	C	42	THR	0	-0.001	-0.003	19.027	0.027	0.027	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.025	-0.006	15.176	-0.045	-0.045	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.007	-0.019	13.461	0.060	0.060	0.000	0.000	0.000	0.000
45	C	45	ILE	0	-0.012	-0.004	9.960	-0.099	-0.099	0.000	0.000	0.000	0.000
46	C	46	ILE	0	0.027	-0.006	7.916	0.189	0.189	0.000	0.000	0.000	0.000
47	C	47	GLY	0	0.000	0.018	4.398	-0.636	-0.586	-0.001	-0.018	-0.031	0.000
48	C	48	THR	0	-0.009	-0.016	3.380	0.151	0.805	0.010	-0.170	-0.494	0.000
49	C	49	GLU	-1	-0.826	-0.921	2.248	-3.600	0.007	3.521	-3.200	-3.928	-0.028
50	C	50	ASP	-1	-0.877	-0.937	1.605	-11.777	-31.496	34.016	-9.722	-4.576	-0.063
51	C	51	GLU	-1	-0.899	-0.952	4.225	-1.359	-0.994	0.000	-0.170	-0.195	-0.001
52	C	52	ARG	1	0.790	0.873	6.732	-0.308	-0.308	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.011	0.007	5.935	0.178	0.178	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.914	-0.965	8.355	-0.727	-0.727	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.912	-0.946	11.576	-0.222	-0.222	0.000	0.000	0.000	0.000
56	C	56	ALA	0	0.011	0.002	10.151	0.098	0.098	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.034	-0.030	11.445	0.082	0.082	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.005	0.009	13.966	0.069	0.069	0.000	0.000	0.000	0.000
59	C	59	ILE	0	0.026	0.020	14.594	0.047	0.047	0.000	0.000	0.000	0.000
60	C	60	ILE	0	-0.024	0.004	13.025	0.033	0.033	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.930	0.958	17.296	0.305	0.305	0.000	0.000	0.000	0.000
62	C	62	GLU	-1	-0.978	-0.984	19.885	-0.077	-0.077	0.000	0.000	0.000	0.000
63	C	63	ASN	0	-0.085	-0.066	19.715	0.044	0.044	0.000	0.000	0.000	0.000
64	C	64	CYS	0	-0.029	0.014	20.068	0.024	0.024	0.000	0.000	0.000	0.000
65	C	96	ALA	0	0.060	0.037	19.064	0.010	0.010	0.000	0.000	0.000	0.000
66	C	97	THR	0	-0.123	-0.068	18.345	-0.017	-0.017	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.008	0.001	12.938	0.039	0.039	0.000	0.000	0.000	0.000
68	C	99	PHE	0	-0.017	0.004	13.059	-0.022	-0.022	0.000	0.000	0.000	0.000
69	C	100	VAL	0	0.037	0.018	7.942	0.037	0.037	0.000	0.000	0.000	0.000
70	C	101	MET	0	-0.029	-0.012	7.965	0.019	0.019	0.000	0.000	0.000	0.000
71	C	102	PRO	0	-0.002	-0.001	5.332	-0.885	-0.885	0.000	0.000	0.000	0.000
72	C	103	VAL	0	-0.008	-0.002	2.272	-0.537	0.877	1.022	-0.632	-1.805	0.000
73	C	104	GLU	-1	-0.920	-0.954	4.107	0.075	0.259	0.000	-0.052	-0.132	0.000
74	C	105	SER	0	-0.031	-0.011	5.511	0.427	0.427	0.000	0.000	0.000	0.000
75	C	106	PHE	0	0.064	0.028	2.429	-1.573	0.692	0.930	-0.584	-2.611	-0.001
76	C	107	HIS	1	0.840	0.899	4.559	-1.871	-1.767	-0.001	-0.014	-0.090	0.000
77	C	108	HIS	0	0.047	0.034	7.589	0.286	0.286	0.000	0.000	0.000	0.000
78	C	109	PHE	0	-0.013	-0.001	9.314	-0.153	-0.153	0.000	0.000	0.000	0.000
79	C	110	LEU	0	-0.006	-0.015	12.991	0.024	0.024	0.000	0.000	0.000	0.000
80	C	111	GLU	-1	-0.872	-0.905	14.896	0.379	0.379	0.000	0.000	0.000	0.000
81	C	112	HIS	0	-0.021	-0.008	17.315	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	113	HIS	0	-0.029	-0.040	21.286	-0.036	-0.036	0.000	0.000	0.000	0.000
83	C	114	HIS	0	-0.040	-0.009	24.772	-0.008	-0.008	0.000	0.000	0.000	0.000

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