FMO DATABASE

FMODB ID: 14QRZ

Calculation Name: 2X9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X9A

Chain ID: A

ChEMBL ID:

UniProt ID: O80297

Base Structure: X-ray

Registration Date: 2023-06-21

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-330601.024199
FMO2-HF: Nuclear repulsion	306561.786928
FMO2-HF: Total energy	-24039.237271
FMO2-MP2: Total energy	-24108.81105

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-23.536	-13.631	5.158	-5.814	-9.248	-0.005

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.042

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	4	ASP	-1	-0.777	-0.900	2.919	-6.676	-4.059	0.195	-1.279	-1.534	-0.005
4	A	5	ALA	0	-0.028	-0.014	5.537	0.171	0.171	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.832	-0.885	2.892	-5.963	-3.205	0.714	-1.595	-1.877	-0.014
6	A	7	CYS	0	-0.032	0.019	2.999	-3.979	-2.949	2.404	-1.153	-2.281	-0.005
7	A	8	LEU	0	-0.050	-0.023	4.300	0.733	0.794	0.000	-0.022	-0.039	0.000
8	A	9	SER	0	-0.108	-0.055	6.649	0.407	0.407	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.823	0.906	3.347	0.444	0.727	0.024	-0.060	-0.248	0.000
10	A	11	PRO	0	-0.023	-0.016	8.317	0.029	0.029	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.040	0.026	11.118	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.073	-0.034	11.001	0.058	0.058	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.835	-0.902	15.622	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.026	-0.023	18.158	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.031	-0.029	18.433	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	0.041	12.207	0.025	0.025	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.012	-0.013	16.023	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.074	-0.042	16.029	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.035	-0.006	16.517	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	21	TRP	0	-0.082	-0.042	11.581	0.056	0.056	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.839	0.895	18.783	0.156	0.156	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.818	-0.882	15.728	-0.452	-0.452	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.014	0.008	20.694	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.910	-0.959	23.704	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.028	-0.010	18.810	0.031	0.031	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.791	0.879	18.908	0.166	0.166	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.007	-0.014	13.568	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.043	0.012	12.958	0.080	0.080	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.010	0.000	9.574	-0.236	-0.236	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.006	-0.007	8.110	0.198	0.198	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.800	-0.866	5.168	-0.348	-0.348	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.040	-0.029	2.339	-8.870	-5.995	1.823	-1.671	-3.027	0.019
33	A	35	ILE	0	0.013	0.015	5.246	0.607	0.644	-0.001	-0.001	-0.034	0.000
34	A	36	TYR	0	-0.037	-0.046	6.978	-0.260	-0.260	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.795	-0.901	11.075	-0.423	-0.423	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.048	-0.004	14.643	0.017	0.017	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.026	-0.014	17.775	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.010	-0.001	20.405	0.015	0.015	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.043	-0.026	23.632	0.006	0.006	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.052	0.030	23.154	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.069	-0.040	23.935	0.010	0.010	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.058	0.031	24.005	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.038	-0.034	23.256	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.793	-0.878	23.934	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.040	-0.016	25.088	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.797	-0.886	25.104	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.054	-0.021	21.071	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.015	-0.031	19.964	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.064	-0.024	19.695	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.061	-0.039	19.391	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.064	0.015	19.764	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.040	-0.011	17.827	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	55	TRP	0	-0.007	0.000	13.363	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.003	-0.016	12.804	0.008	0.008	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.002	0.031	7.627	0.035	0.035	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.021	-0.022	9.230	0.024	0.024	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.867	0.928	7.099	0.897	0.897	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.025	0.010	4.069	-0.224	-0.088	0.000	-0.031	-0.104	0.000
59	A	61	ALA	0	-0.039	-0.022	4.614	0.857	0.965	-0.001	-0.002	-0.104	0.000
60	A	62	ASP	-1	-0.976	-0.979	6.646	-0.457	-0.457	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)