FMO DATABASE

FMODB ID: 2N2LR

Calculation Name: 1AZ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZ5

Chain ID: A

ChEMBL ID:

UniProt ID: P05896

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-677013.269569
FMO2-HF: Nuclear repulsion	639795.469575
FMO2-HF: Total energy	-37217.799994
FMO2-MP2: Total energy	-37327.716729

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.
-3.68	0.033	-0.015	-1.982	-1.717	0.006

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 : 0.001 / 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

Sort

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	0.017	0.013	3.503	-3.752	-0.039	-0.015	-1.982	-1.717	0.006
4	A	4	HIS	0	-0.002	-0.003	6.083	0.147	0.147	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.002	-0.023	9.137	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.019	0.028	12.365	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.942	0.986	11.276	0.190	0.190	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.009	0.990	13.534	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	0.006	11.097	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.022	-0.008	12.371	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.037	-0.014	8.559	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.032	0.004	11.845	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.066	-0.021	12.348	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.050	0.023	14.314	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.004	-0.017	16.977	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.872	-0.951	19.381	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.003	0.001	20.215	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.020	-0.006	21.314	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.010	0.004	18.540	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	0.006	17.519	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.908	-0.955	15.908	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.018	-0.023	13.691	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	-0.017	14.387	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.041	-0.012	9.041	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.839	-0.933	13.310	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.043	-0.034	14.362	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.014	-0.002	16.825	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.007	0.026	19.365	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.850	-0.919	19.690	0.058	0.058	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.942	-0.972	21.124	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.003	-0.013	18.545	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.035	-0.004	20.690	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.003	0.000	19.519	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	-0.005	22.662	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.005	0.000	24.037	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.013	0.008	22.029	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.947	-1.001	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.006	0.011	23.453	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.032	0.038	27.531	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.022	-0.024	31.141	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.026	-0.007	31.525	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.017	0.018	30.686	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.038	-0.020	31.219	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.010	0.002	31.969	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.952	0.966	27.892	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.023	0.024	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.012	0.004	28.633	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.004	0.016	31.532	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.016	0.003	28.257	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.024	0.003	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.016	-0.011	28.883	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.000	-0.002	31.472	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.031	-0.018	32.974	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.012	0.015	29.025	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.009	-0.022	33.432	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.016	-0.014	28.627	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.960	1.001	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.844	-0.912	26.758	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.020	-0.007	25.334	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.845	0.897	24.625	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.055	-0.037	22.717	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.043	0.027	20.947	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.945	-0.964	17.956	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.008	-0.003	14.496	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.890	-0.946	13.270	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.051	0.015	9.765	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.035	-0.023	5.011	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.007	0.004	5.985	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.912	0.966	5.065	-0.648	-0.648	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.918	0.973	9.510	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.046	-0.017	12.244	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.964	0.975	14.989	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.008	-0.005	18.298	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.025	-0.020	19.718	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.015	0.011	19.380	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.006	0.008	22.477	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.026	0.015	24.381	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.040	-0.008	26.573	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.919	-0.958	27.654	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.028	-0.026	24.158	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.022	-0.009	26.211	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.016	-0.012	20.401	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.013	0.046	19.530	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.035	-0.016	17.978	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.034	-0.005	12.992	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.094	0.039	15.785	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.880	0.898	16.246	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.031	0.035	16.864	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.018	0.000	14.839	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	-0.018	11.441	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.033	-0.023	11.803	0.065	0.065	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.010	0.019	13.185	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.028	-0.016	9.202	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.054	-0.023	8.388	0.124	0.124	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.058	-0.020	6.921	0.185	0.185	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.013	0.006	8.782	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	-0.001	9.666	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.018	-0.017	9.036	0.096	0.096	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.015	0.015	11.137	-0.032	-0.032	0.000	0.000	0.000	0.000

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