FMO DATABASE

FMODB ID: G5421

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	OptHSide
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	-470560.403165
FMO2-HF: Nuclear repulsion	441559.618786
FMO2-HF: Total energy	-29000.784378
FMO2-MP2: Total energy	-29086.748757

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.
-27.292	-22.984	13.306	-8.8	-8.817	-0.049

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 : -0.025 / 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	A	2	GLU	-1	-0.893	-0.959	2.973	-0.814	1.994	0.555	-1.393	-1.971	0.011
4	A	3	GLU	-1	-0.910	-0.949	1.893	-25.158	-23.989	12.744	-7.284	-6.630	-0.060
5	A	4	ALA	0	-0.007	0.011	3.982	-1.102	-0.771	0.007	-0.123	-0.216	0.000
6	A	5	ILE	0	0.053	0.031	5.921	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.007	0.008	6.594	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.029	0.022	8.124	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.003	-0.010	9.917	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.018	-0.018	11.329	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.052	-0.038	11.496	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.756	0.840	13.973	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.062	-0.021	15.844	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.049	-0.021	16.617	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.850	0.936	18.479	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.033	-0.011	16.204	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.874	-0.935	15.286	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.837	0.924	15.126	-0.172	-0.172	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.020	0.009	12.421	0.015	0.015	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.027	-0.004	10.266	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.002	-0.024	10.222	0.075	0.075	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.068	0.025	10.782	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.003	0.009	12.419	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.048	-0.015	14.795	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.044	0.016	16.866	0.056	0.056	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.007	0.002	15.459	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.011	-0.012	19.170	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.907	-0.960	22.868	0.162	0.162	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.858	-0.912	19.567	0.207	0.207	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.067	-0.040	15.259	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.005	0.027	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	31	PHE	0	-0.030	-0.035	16.280	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.797	-0.891	22.050	0.106	0.106	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.011	-0.017	23.946	0.011	0.011	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.002	0.012	24.901	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.910	0.943	20.902	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.014	0.006	19.624	0.019	0.019	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.015	-0.001	20.326	0.018	0.018	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.019	-0.006	19.859	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.002	0.006	13.675	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.020	-0.013	16.193	0.027	0.027	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.032	0.004	17.524	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.771	-0.847	14.880	0.063	0.063	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.012	-0.006	11.112	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.877	-0.942	14.016	0.192	0.192	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.919	-0.959	16.564	0.062	0.062	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.981	-0.976	9.419	0.049	0.049	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.093	-0.066	7.119	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.945	-0.958	12.390	0.091	0.091	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.068	-0.022	12.999	0.030	0.030	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.013	-0.012	16.525	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.025	-0.021	15.349	0.032	0.032	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.050	-0.049	19.668	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.061	0.010	22.692	0.011	0.011	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.940	0.970	24.739	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.837	-0.896	20.127	0.264	0.264	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.048	0.025	20.314	0.019	0.019	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.065	-0.040	21.376	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.079	-0.061	22.503	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.004	0.029	16.570	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.807	0.910	19.240	-0.280	-0.280	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.040	-0.022	16.430	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.039	0.015	11.024	0.023	0.023	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.022	0.006	11.857	0.145	0.145	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.795	-0.880	12.805	0.518	0.518	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.013	0.019	11.904	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.034	-0.048	8.259	0.149	0.149	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.027	-0.011	10.172	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.030	-0.031	12.733	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.022	0.012	9.308	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.005	-0.016	9.306	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.086	-0.033	10.226	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	72	TRP	0	-0.034	-0.003	12.539	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.085	-0.023	8.558	-0.063	-0.063	0.000	0.000	0.000	0.000

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