FMO DATABASE

FMODB ID: 173YZ

Calculation Name: 4W4K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W4K

Chain ID: A

ChEMBL ID:

UniProt ID: I6X486

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:

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-426674.113675
FMO2-HF: Nuclear repulsion	396148.203146
FMO2-HF: Total energy	-30525.910529
FMO2-MP2: Total energy	-30616.335662

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:8:PRO)

Summations of interaction energy for fragment #1(A:8: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.
-3.702	1.434	0.596	-1.957	-3.773	0.001

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.001

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	10	ALA	0	0.002	-0.009	2.630	-0.339	1.868	0.084	-0.966	-1.324	0.001
4	A	11	LEU	0	-0.006	0.008	2.537	-1.022	0.365	0.433	-0.555	-1.266	0.001
5	A	12	THR	0	0.082	0.040	4.671	-0.075	0.096	-0.001	-0.028	-0.142	0.000
6	A	13	VAL	0	0.001	0.003	6.645	0.321	0.321	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.015	0.009	7.950	0.077	0.077	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.004	-0.004	8.737	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.045	-0.024	10.557	0.001	0.001	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.961	-0.978	12.528	0.185	0.185	0.000	0.000	0.000	0.000
11	A	18	VAL	0	-0.013	-0.003	13.149	0.001	0.001	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.927	0.959	11.402	0.139	0.139	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.973	0.998	16.697	0.012	0.012	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.044	-0.025	17.115	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.800	0.876	19.188	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.843	-0.918	20.867	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.930	0.973	22.670	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.005	0.004	23.968	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.042	0.017	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.020	-0.006	26.817	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.058	-0.046	28.198	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.790	-0.880	29.856	0.030	0.030	0.000	0.000	0.000	0.000
23	A	30	ALA	0	-0.005	-0.016	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	31	GLN	0	-0.069	-0.023	32.769	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.020	0.001	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.030	0.033	35.738	0.001	0.001	0.000	0.000	0.000	0.000
27	A	34	PRO	0	-0.021	-0.001	37.582	0.000	0.000	0.000	0.000	0.000	0.000
28	A	35	MET	0	-0.012	-0.002	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.001	-0.009	37.960	0.000	0.000	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.070	-0.049	39.287	0.001	0.001	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.020	0.015	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.007	0.013	44.726	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.873	0.932	47.239	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	41	PRO	0	0.026	0.009	50.961	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	PRO	0	-0.019	0.005	52.966	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.007	0.002	55.459	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.012	-0.004	57.930	0.000	0.000	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.796	-0.854	59.289	0.018	0.018	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.068	0.009	58.056	0.001	0.001	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.032	-0.019	55.840	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.022	-0.038	54.760	0.002	0.002	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.895	-0.952	53.376	0.016	0.016	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.923	0.974	52.248	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	51	ALA	0	0.013	0.014	50.339	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.003	0.000	48.661	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	THR	0	-0.021	-0.032	47.607	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	PHE	0	-0.009	-0.001	44.043	0.001	0.001	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.011	-0.002	44.130	0.002	0.002	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.018	0.009	42.741	0.001	0.001	0.000	0.000	0.000	0.000
50	A	57	GLU	-1	-0.824	-0.919	41.888	0.026	0.026	0.000	0.000	0.000	0.000
51	A	58	TYR	0	-0.012	-0.003	38.728	0.003	0.003	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.018	0.015	38.295	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.883	0.926	37.009	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.890	0.950	36.335	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.009	0.017	31.191	0.007	0.007	0.000	0.000	0.000	0.000
56	A	63	ARG	1	0.863	0.907	32.326	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	64	GLN	0	-0.050	-0.023	31.356	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	THR	0	-0.016	-0.007	29.753	0.004	0.004	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.004	0.003	27.110	0.009	0.009	0.000	0.000	0.000	0.000
60	A	67	ALA	0	0.001	0.004	26.446	0.003	0.003	0.000	0.000	0.000	0.000
61	A	68	ALA	0	0.014	0.008	25.949	0.000	0.000	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.009	0.001	23.986	0.010	0.010	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.034	-0.024	22.150	0.013	0.013	0.000	0.000	0.000	0.000
64	A	71	VAL	0	0.035	0.021	21.085	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.035	0.025	19.790	0.007	0.007	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.040	-0.021	17.751	0.028	0.028	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.831	-0.898	16.238	0.021	0.021	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.924	-0.963	15.793	0.096	0.096	0.000	0.000	0.000	0.000
69	A	76	PHE	0	-0.013	-0.006	12.125	0.026	0.026	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.027	0.007	11.847	0.065	0.065	0.000	0.000	0.000	0.000
71	A	78	HIS	0	0.009	0.014	10.920	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.008	0.013	11.207	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.033	-0.013	7.811	0.141	0.141	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.011	-0.024	6.347	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.000	-0.005	7.529	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.041	-0.020	6.933	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.022	-0.016	3.113	-0.138	0.348	0.052	-0.156	-0.382	0.000
78	A	85	ASP	-1	-0.885	-0.932	3.753	-2.043	-1.581	0.006	-0.160	-0.308	-0.001
79	A	86	LYS	1	0.871	0.929	6.462	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.078	-0.046	5.350	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.036	0.026	3.144	-0.598	-0.189	0.023	-0.089	-0.341	0.000
82	A	89	THR	0	-0.069	-0.013	5.007	0.093	0.107	-0.001	-0.003	-0.010	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)