FMO DATABASE

FMODB ID: G64R1

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	OptAll
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	-427992.465951
FMO2-HF: Nuclear repulsion	397466.493405
FMO2-HF: Total energy	-30525.972546
FMO2-MP2: Total energy	-30616.373956

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.
-5.992	-0.648	0.272	-2.058	-3.559	-0.004

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 : 0.042 / q_NPA : -0.003

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	10	ALA	0	-0.014	-0.009	3.438	-1.433	0.747	-0.005	-0.983	-1.192	0.000
4	A	11	LEU	0	-0.018	-0.006	2.983	-0.997	0.084	0.106	-0.368	-0.819	0.000
5	A	12	THR	0	0.045	0.009	5.160	-0.161	-0.035	-0.001	-0.019	-0.106	0.000
6	A	13	VAL	0	-0.011	0.012	7.183	0.217	0.217	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.044	0.027	8.493	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.003	-0.005	9.121	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.052	-0.034	10.917	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	17	GLU	-1	-0.963	-0.989	12.831	0.296	0.296	0.000	0.000	0.000	0.000
11	A	18	VAL	0	-0.014	-0.007	13.414	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.918	0.967	11.817	0.191	0.191	0.000	0.000	0.000	0.000
13	A	20	ARG	1	0.993	1.000	17.047	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.049	-0.025	17.311	0.000	0.000	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.805	0.880	19.577	0.025	0.025	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.851	-0.919	21.000	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.937	0.973	22.938	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.002	0.016	24.226	0.000	0.000	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.036	0.014	25.417	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.017	-0.007	27.127	0.001	0.001	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.061	-0.053	28.323	0.001	0.001	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.768	-0.873	30.154	0.017	0.017	0.000	0.000	0.000	0.000
23	A	30	ALA	0	-0.012	-0.016	31.493	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	31	GLN	0	-0.059	-0.020	33.087	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.004	-0.002	34.866	0.000	0.000	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.033	0.029	35.934	0.000	0.000	0.000	0.000	0.000	0.000
27	A	34	PRO	0	-0.021	-0.001	37.631	0.000	0.000	0.000	0.000	0.000	0.000
28	A	35	MET	0	-0.004	0.010	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	36	THR	0	0.004	-0.011	38.109	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.073	-0.055	39.227	0.000	0.000	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.031	0.017	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.008	0.018	44.653	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.874	0.925	47.245	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	41	PRO	0	0.021	0.004	51.051	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	PRO	0	-0.026	0.001	52.994	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.026	0.015	55.470	0.000	0.000	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.003	-0.001	58.086	0.000	0.000	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.773	-0.855	59.250	0.013	0.013	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.053	0.014	58.160	0.001	0.001	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.046	-0.026	55.686	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.027	-0.044	54.645	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.904	-0.963	53.485	0.010	0.010	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.921	0.978	52.309	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	51	ALA	0	0.021	0.015	50.361	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.007	0.006	48.726	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	THR	0	-0.023	-0.029	47.656	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	PHE	0	-0.010	-0.005	44.117	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.008	0.004	44.169	0.001	0.001	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.012	0.011	42.750	0.001	0.001	0.000	0.000	0.000	0.000
50	A	57	GLU	-1	-0.787	-0.888	42.018	0.011	0.011	0.000	0.000	0.000	0.000
51	A	58	TYR	0	-0.002	0.011	38.456	0.001	0.001	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.013	0.009	38.424	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.851	0.902	37.175	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.864	0.927	36.346	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.007	0.021	31.494	0.004	0.004	0.000	0.000	0.000	0.000
56	A	63	ARG	1	0.857	0.905	32.546	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	64	GLN	0	-0.041	-0.020	31.519	0.000	0.000	0.000	0.000	0.000	0.000
58	A	65	THR	0	-0.007	-0.003	29.756	0.001	0.001	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.016	-0.005	27.425	0.005	0.005	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.009	-0.005	26.738	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	ALA	0	0.006	0.003	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	69	ALA	0	-0.001	-0.007	24.145	0.003	0.003	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.025	-0.016	22.352	0.007	0.007	0.000	0.000	0.000	0.000
64	A	71	VAL	0	0.046	0.029	21.259	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.051	0.033	19.920	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.040	-0.017	17.838	0.016	0.016	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.848	-0.908	16.485	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.912	-0.962	16.130	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	76	PHE	0	-0.017	-0.008	12.168	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.023	0.007	12.153	0.014	0.014	0.000	0.000	0.000	0.000
71	A	78	HIS	0	0.008	0.011	11.372	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.000	0.008	11.571	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.030	-0.014	8.035	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.009	-0.023	6.788	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.002	-0.011	7.421	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.026	-0.013	6.914	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.017	-0.009	3.201	-0.602	-0.153	0.040	-0.116	-0.373	0.000
78	A	85	ASP	-1	-0.872	-0.929	3.519	-2.452	-1.644	0.014	-0.388	-0.434	-0.003
79	A	86	LYS	1	0.866	0.936	6.186	0.167	0.167	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.049	-0.037	5.155	0.225	0.225	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.015	0.026	2.839	-1.085	-0.427	0.118	-0.169	-0.608	-0.001
82	A	89	THR	0	-0.083	-0.032	4.452	0.388	0.430	0.000	-0.015	-0.027	0.000

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