FMO DATABASE

FMODB ID: 49Y7N

Calculation Name: 1A6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A6P

Chain ID: A

ChEMBL ID:

UniProt ID: P08921

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-518829.71497
FMO2-HF: Nuclear repulsion	482453.525519
FMO2-HF: Total energy	-36376.189451
FMO2-MP2: Total energy	-36483.881707

3D Structure Molmil

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
1.292	2.263	-0.012	-0.38	-0.578	0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.005

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	6	VAL	0	0.002	0.002	3.805	0.917	1.843	-0.011	-0.377	-0.537	0.001
4	A	7	TRP	0	0.000	0.000	6.480	0.154	0.154	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.036	0.027	10.114	0.060	0.060	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.020	-0.014	13.179	0.041	0.041	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.037	-0.004	16.810	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.021	-0.004	19.863	0.021	0.021	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.013	0.012	18.055	0.016	0.016	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.006	0.010	18.048	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.057	-0.046	10.679	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	15	ASN	0	0.036	0.026	13.179	0.021	0.021	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.013	-0.004	8.430	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.006	-0.013	8.656	0.213	0.213	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.030	0.019	7.594	-0.258	-0.258	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.014	-0.019	4.765	0.125	0.170	-0.001	-0.003	-0.041	0.000
17	A	20	ASN	0	-0.058	-0.022	7.442	0.068	0.068	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.049	0.016	10.397	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.035	0.025	12.978	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.019	-0.004	16.602	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.023	-0.010	18.776	0.022	0.022	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.912	-0.978	21.939	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-1.001	-0.986	22.739	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.026	0.030	18.232	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.832	-0.930	21.384	-0.120	-0.120	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.878	-0.958	18.984	-0.201	-0.201	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.054	-0.003	14.829	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.961	0.989	14.897	0.279	0.279	0.000	0.000	0.000	0.000
29	A	32	TRP	0	-0.019	-0.007	8.910	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.882	-0.955	12.559	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.925	0.964	11.902	0.403	0.403	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.016	-0.012	12.720	0.067	0.067	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.003	-0.008	14.520	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.031	-0.004	17.046	0.029	0.029	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.067	0.047	16.522	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.085	-0.053	14.843	0.011	0.011	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.016	-0.018	16.925	0.025	0.025	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.898	-0.953	17.408	-0.256	-0.256	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.046	-0.006	19.747	0.022	0.022	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.907	0.927	21.212	0.121	0.121	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.838	0.928	23.938	0.130	0.130	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.919	0.968	26.569	0.086	0.086	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.062	0.034	28.085	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.003	0.011	27.741	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.010	-0.009	30.077	0.004	0.004	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.957	0.999	31.888	0.043	0.043	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.024	-0.007	33.173	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.055	0.029	35.057	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.010	0.012	36.832	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	PHE	0	-0.001	-0.003	37.363	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.923	-0.977	37.159	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.001	0.016	34.992	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.011	-0.010	37.926	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.028	0.006	39.225	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.073	-0.053	39.956	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.014	0.014	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.883	-0.914	40.320	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.020	-0.015	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.931	0.974	41.316	0.039	0.039	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.016	0.000	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.806	0.895	39.308	0.039	0.039	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.018	-0.015	44.568	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.005	0.011	46.243	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.002	0.013	46.043	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.905	0.916	48.670	0.017	0.017	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.934	-0.965	44.413	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.879	-0.930	43.732	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	73	SER	0	-0.073	-0.026	45.720	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.040	0.015	46.756	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.058	-0.035	45.360	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.056	-0.021	41.515	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.003	-0.001	40.592	0.003	0.003	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.008	0.014	40.105	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.052	-0.037	37.303	0.001	0.001	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.018	-0.005	37.833	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	81	TYR	0	0.013	-0.015	34.683	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.007	-0.006	36.496	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.035	0.003	33.664	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.015	0.003	33.238	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.033	0.017	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.031	-0.002	33.883	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.948	0.984	36.463	0.086	0.086	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.017	-0.008	38.883	0.003	0.003	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.038	-0.018	41.183	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.857	-0.938	40.938	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.907	0.963	43.119	0.055	0.055	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.083	0.052	44.409	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.041	-0.039	46.030	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.923	-0.964	47.235	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.014	0.018	46.753	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.971	0.979	49.693	0.027	0.027	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.027	-0.002	48.778	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.048	-0.011	53.335	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.858	-0.915	54.802	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)