FMO DATABASE

FMODB ID: LN639

Calculation Name: 2BZX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZX

Chain ID: A

ChEMBL ID:

UniProt ID: P46109

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

Total energy (hartree)

FMO2-HF: Electronic energy	-328951.650487
FMO2-HF: Nuclear repulsion	305589.431404
FMO2-HF: Total energy	-23362.219082
FMO2-MP2: Total energy	-23430.811399

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:1:PRO)

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

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.
-1.457	-2.768	16.149	-5.707	-9.13	-0.022

Interaction energy analysis for fragmet #1(A:1:PRO)

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 : -0.035

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	3	PHE	0	0.019	0.000	3.260	-0.264	1.966	0.097	-1.162	-1.165	0.000
4	A	4	ALA	0	-0.003	-0.001	5.597	0.009	0.009	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.881	0.938	8.630	0.441	0.441	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.014	0.020	11.940	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.021	-0.019	14.100	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.017	-0.004	17.383	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.960	0.991	18.398	0.064	0.064	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.877	0.962	16.318	0.062	0.062	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.019	0.008	18.676	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.073	-0.010	18.042	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	CYS	0	0.056	0.027	20.354	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.018	0.003	23.115	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.002	0.000	24.733	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.873	-0.926	19.620	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.863	0.909	18.820	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.102	0.070	15.801	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.012	-0.007	14.425	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.082	-0.036	9.955	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.046	-0.047	14.289	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.052	-0.027	12.075	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.889	-0.955	16.159	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.002	-0.019	16.465	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.031	-0.017	16.076	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.800	-0.874	12.868	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.041	-0.037	8.137	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.016	0.005	7.002	0.070	0.070	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.979	1.002	2.202	-2.848	-1.934	2.200	-0.710	-2.404	0.004
30	A	30	VAL	0	-0.036	-0.020	3.611	-1.271	0.224	0.045	-0.708	-0.831	-0.002
31	A	31	THR	0	0.049	-0.016	2.009	1.410	-3.594	13.822	-4.489	-4.329	-0.023
32	A	32	ARG	1	0.910	0.960	2.963	1.503	0.483	-0.014	1.368	-0.334	-0.001
33	A	33	MET	0	0.014	0.011	4.568	-0.178	-0.104	-0.001	-0.006	-0.067	0.000
34	A	34	ASN	0	-0.008	-0.006	8.114	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.014	0.013	11.477	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.011	0.010	14.010	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.028	0.007	16.141	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.046	-0.026	13.232	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.013	0.007	7.847	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.890	-0.954	6.773	0.161	0.161	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.002	-0.007	5.412	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.966	-0.997	5.813	0.385	0.385	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.058	0.000	8.296	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.018	0.000	10.515	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.047	0.033	10.644	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.905	0.963	11.078	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.968	0.983	8.522	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.054	0.016	10.195	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.047	0.019	10.026	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.005	0.004	7.535	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.002	0.011	12.454	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.101	0.046	11.949	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.034	0.010	12.883	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.819	0.926	15.096	0.135	0.135	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.021	0.013	10.176	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.977	1.002	12.721	0.295	0.295	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.054	0.031	7.503	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.078	-0.064	8.794	0.157	0.157	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.862	-0.920	9.820	-1.017	-1.017	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.023	-0.002	12.076	0.026	0.026	0.000	0.000	0.000	0.000

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