FMO DATABASE

FMODB ID: 1N3LZ

Calculation Name: 2CGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CGQ

Chain ID: A

ChEMBL ID:

UniProt ID: P71603

Base Structure: X-ray

Registration Date: 2023-09-23

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-470455.965053
FMO2-HF: Nuclear repulsion	441455.538275
FMO2-HF: Total energy	-29000.426777
FMO2-MP2: Total energy	-29086.420324

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-14.955	-8.842	4.042	-4.231	-5.924	-0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.000

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	2	GLU	-1	-0.907	-0.965	2.977	-1.150	1.507	0.598	-1.318	-1.936	0.010
4	A	3	GLU	-1	-0.972	-0.985	2.185	-13.807	-10.655	3.434	-2.829	-3.757	-0.013
5	A	4	ALA	0	0.003	0.012	3.640	-0.255	0.049	0.010	-0.084	-0.231	0.000
6	A	5	ILE	0	0.050	0.033	5.958	0.099	0.099	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.009	0.021	6.381	0.014	0.014	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.030	0.022	7.783	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.005	-0.012	9.734	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.013	-0.016	11.028	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.053	-0.042	11.137	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.767	0.860	13.762	0.093	0.093	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.062	-0.016	15.762	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.063	-0.032	16.318	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.847	0.938	18.121	0.043	0.043	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.030	-0.007	15.848	0.007	0.007	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.870	-0.934	15.022	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.880	0.950	14.904	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.009	0.004	12.192	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.025	-0.008	9.861	0.017	0.017	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.020	-0.037	9.958	0.035	0.035	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.072	0.022	10.763	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.001	0.014	12.286	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.031	0.005	14.227	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.040	0.016	16.665	0.049	0.049	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.009	0.003	15.372	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.008	-0.009	18.938	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.911	-0.964	22.602	0.119	0.119	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.877	-0.926	19.270	0.150	0.150	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.092	-0.056	15.022	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.001	0.021	19.413	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	31	PHE	0	-0.045	-0.037	16.080	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.837	-0.926	21.731	0.057	0.057	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.001	-0.022	23.759	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.002	0.013	24.809	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.990	0.991	20.556	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.013	0.007	19.502	0.009	0.009	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.017	0.002	20.326	0.015	0.015	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.013	-0.016	19.912	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.008	0.012	13.638	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.014	-0.012	16.193	0.016	0.016	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.016	-0.002	17.524	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.756	-0.849	14.630	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.020	-0.012	11.197	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.899	-0.950	14.016	0.129	0.129	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.907	-0.958	16.440	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.991	-0.973	9.631	-0.270	-0.270	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.087	-0.067	6.959	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.943	-0.955	12.183	0.052	0.052	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.076	-0.030	12.947	0.040	0.040	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.012	-0.007	16.305	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.009	-0.010	15.435	0.035	0.035	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.012	0.004	19.604	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.059	0.012	22.692	0.009	0.009	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.926	0.957	24.739	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.875	-0.944	20.063	0.258	0.258	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.033	0.016	20.314	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.096	-0.057	21.376	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.085	-0.050	22.522	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.015	0.027	16.623	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.874	0.930	19.281	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.033	-0.014	16.426	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.041	0.019	10.917	0.020	0.020	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.014	0.000	11.856	0.128	0.128	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.818	-0.895	12.805	0.482	0.482	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.004	0.000	11.700	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.036	-0.058	8.022	0.135	0.135	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.024	-0.014	10.172	0.012	0.012	0.000	0.000	0.000	0.000
69	A	68	SER	0	0.007	-0.004	12.703	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.024	0.016	9.181	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.008	-0.022	9.190	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.084	-0.025	10.105	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	72	TRP	0	-0.029	-0.005	12.410	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.090	-0.027	8.432	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)