FMO DATABASE

FMODB ID: G62K1

Calculation Name: 4A8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8X

Chain ID: A

ChEMBL ID:

UniProt ID: Q15287

Base Structure: X-ray

Registration Date: 2023-09-19

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-609790.655285
FMO2-HF: Nuclear repulsion	573788.477301
FMO2-HF: Total energy	-36002.177984
FMO2-MP2: Total energy	-36104.099041

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:157:SER)

Summations of interaction energy for fragment #1(A:157:SER)

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.
-2.422	-0.862	0.019	-0.87	-0.709	-0.001

Interaction energy analysis for fragmet #1(A:157:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.014

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	159	LYS	1	0.977	0.990	3.326	-2.576	-1.016	0.019	-0.870	-0.709	-0.001
4	A	160	PRO	0	0.006	0.005	5.832	0.377	0.377	0.000	0.000	0.000	0.000
5	A	161	THR	0	0.067	0.024	8.080	0.038	0.038	0.000	0.000	0.000	0.000
6	A	162	LYS	1	0.858	0.943	11.468	0.102	0.102	0.000	0.000	0.000	0.000
7	A	163	VAL	0	0.024	0.007	12.791	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	164	HIS	0	-0.058	-0.025	15.414	0.032	0.032	0.000	0.000	0.000	0.000
9	A	165	ILE	0	0.019	0.008	18.001	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	166	GLY	0	0.060	0.016	21.284	0.009	0.009	0.000	0.000	0.000	0.000
11	A	167	ARG	1	0.933	0.962	23.648	0.042	0.042	0.000	0.000	0.000	0.000
12	A	168	LEU	0	0.041	0.048	25.433	0.003	0.003	0.000	0.000	0.000	0.000
13	A	169	THR	0	0.008	-0.020	28.683	0.002	0.002	0.000	0.000	0.000	0.000
14	A	170	ARG	1	0.922	0.950	32.204	0.020	0.020	0.000	0.000	0.000	0.000
15	A	171	ASN	0	-0.037	-0.021	34.601	0.003	0.003	0.000	0.000	0.000	0.000
16	A	172	VAL	0	-0.058	-0.011	28.980	0.001	0.001	0.000	0.000	0.000	0.000
17	A	173	THR	0	0.020	-0.001	31.717	0.000	0.000	0.000	0.000	0.000	0.000
18	A	174	LYS	1	0.908	0.914	25.582	0.021	0.021	0.000	0.000	0.000	0.000
19	A	175	ASP	-1	-0.872	-0.940	28.424	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	176	HIS	0	0.037	0.038	30.354	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	177	ILE	0	-0.020	-0.002	24.289	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	178	MET	0	-0.006	-0.003	25.652	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	179	GLU	-1	-0.922	-0.954	26.565	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	180	ILE	0	0.000	0.001	25.660	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	181	PHE	0	-0.004	-0.021	21.109	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	182	SER	0	0.002	-0.004	22.657	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	183	THR	0	-0.073	-0.023	24.733	0.003	0.003	0.000	0.000	0.000	0.000
28	A	184	TYR	0	-0.103	-0.066	20.356	0.002	0.002	0.000	0.000	0.000	0.000
29	A	185	GLY	0	0.034	0.008	20.028	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	186	LYS	1	0.936	0.981	20.592	0.030	0.030	0.000	0.000	0.000	0.000
31	A	187	ILE	0	-0.001	-0.006	19.718	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.912	0.959	16.770	0.008	0.008	0.000	0.000	0.000	0.000
33	A	189	MET	0	-0.043	-0.026	19.328	0.011	0.011	0.000	0.000	0.000	0.000
34	A	190	ILE	0	0.045	0.029	20.341	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	191	ASP	-1	-0.945	-0.964	21.414	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	192	MET	0	0.004	0.013	23.087	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	193	PRO	0	-0.015	0.005	24.418	0.005	0.005	0.000	0.000	0.000	0.000
38	A	194	VAL	0	0.044	0.027	27.483	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	195	GLU	-1	-0.949	-0.982	31.203	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	196	ARG	1	0.914	0.946	29.493	0.009	0.009	0.000	0.000	0.000	0.000
41	A	197	MET	0	0.026	0.011	34.645	0.001	0.001	0.000	0.000	0.000	0.000
42	A	198	HIS	0	-0.035	-0.021	36.830	0.000	0.000	0.000	0.000	0.000	0.000
43	A	199	PRO	0	0.077	0.039	35.262	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	200	HIS	0	0.003	0.007	35.330	0.000	0.000	0.000	0.000	0.000	0.000
45	A	201	LEU	0	-0.020	0.001	35.181	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	202	SER	0	0.052	0.033	29.621	0.000	0.000	0.000	0.000	0.000	0.000
47	A	203	LYS	1	0.884	0.927	27.716	0.021	0.021	0.000	0.000	0.000	0.000
48	A	204	GLY	0	0.023	0.018	28.658	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	205	TYR	0	-0.047	-0.024	22.624	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	206	ALA	0	0.001	-0.004	22.980	0.007	0.007	0.000	0.000	0.000	0.000
51	A	207	TYR	0	-0.034	-0.006	16.902	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	208	VAL	0	0.028	0.006	18.321	0.015	0.015	0.000	0.000	0.000	0.000
53	A	209	GLU	-1	-0.951	-0.976	14.417	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	210	PHE	0	0.011	0.003	15.457	0.018	0.018	0.000	0.000	0.000	0.000
55	A	211	GLU	-1	-0.962	-0.977	15.415	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	212	ASN	0	-0.008	-0.004	13.393	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	213	PRO	0	0.021	-0.016	9.451	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	214	ASP	-1	-0.894	-0.929	11.527	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	215	GLU	-1	-0.819	-0.912	14.117	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	216	ALA	0	-0.014	-0.001	12.601	0.007	0.007	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.938	-0.966	11.216	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	218	LYS	1	0.932	0.970	14.224	0.078	0.078	0.000	0.000	0.000	0.000
63	A	219	ALA	0	0.034	0.007	17.605	0.014	0.014	0.000	0.000	0.000	0.000
64	A	220	LEU	0	-0.056	-0.027	13.076	0.005	0.005	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.927	0.969	17.402	0.068	0.068	0.000	0.000	0.000	0.000
66	A	222	HIS	0	-0.113	-0.064	19.022	0.018	0.018	0.000	0.000	0.000	0.000
67	A	223	MET	0	-0.006	-0.005	21.101	0.010	0.010	0.000	0.000	0.000	0.000
68	A	224	ASP	-1	-0.867	-0.912	19.050	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	225	GLY	0	0.036	0.027	21.203	0.003	0.003	0.000	0.000	0.000	0.000
70	A	226	GLY	0	-0.028	-0.005	24.481	0.007	0.007	0.000	0.000	0.000	0.000
71	A	227	GLN	0	-0.031	-0.033	26.375	0.002	0.002	0.000	0.000	0.000	0.000
72	A	228	ILE	0	-0.017	-0.017	26.040	0.001	0.001	0.000	0.000	0.000	0.000
73	A	229	ASP	-1	-0.818	-0.891	30.308	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	230	GLY	0	0.001	0.011	33.890	0.001	0.001	0.000	0.000	0.000	0.000
75	A	231	GLN	0	-0.080	-0.046	30.407	0.003	0.003	0.000	0.000	0.000	0.000
76	A	232	GLU	-1	-0.923	-0.959	27.103	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	233	ILE	0	-0.089	-0.040	23.381	0.001	0.001	0.000	0.000	0.000	0.000
78	A	234	THR	0	0.009	0.007	21.092	0.001	0.001	0.000	0.000	0.000	0.000
79	A	235	ALA	0	-0.011	-0.014	18.818	0.004	0.004	0.000	0.000	0.000	0.000
80	A	236	THR	0	0.047	0.017	15.076	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	237	ALA	0	-0.013	0.005	10.231	0.013	0.013	0.000	0.000	0.000	0.000
82	A	238	VAL	0	-0.028	-0.019	11.865	0.011	0.011	0.000	0.000	0.000	0.000
83	A	239	LEU	0	-0.002	0.002	5.461	0.008	0.008	0.000	0.000	0.000	0.000
84	A	240	ALA	0	0.025	0.004	9.619	0.054	0.054	0.000	0.000	0.000	0.000
85	A	241	PRO	0	0.007	0.007	12.498	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	242	TRP	0	0.037	0.012	14.780	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	243	PRO	0	0.057	0.033	18.092	0.014	0.014	0.000	0.000	0.000	0.000
88	A	244	ARG	1	0.923	0.966	18.298	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:SER)