FMO DATABASE

FMODB ID: K99K3

Calculation Name: 4MO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q57902

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-527465.658315
FMO2-HF: Nuclear repulsion	495534.224091
FMO2-HF: Total energy	-31931.434224
FMO2-MP2: Total energy	-32023.236126

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
-163.21	-164.714	22.284	-11.289	-9.49	0.119

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.848 / q_NPA : -0.916

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	26	LYS	1	0.881	0.911	1.653	-125.302	-127.287	22.286	-11.223	-9.078	0.119
4	A	27	ILE	0	0.018	0.030	4.691	-8.993	-8.819	0.000	-0.040	-0.134	0.000
5	A	28	LYS	1	0.782	0.885	6.145	-42.835	-42.835	0.000	0.000	0.000	0.000
6	A	29	ILE	0	0.026	0.023	10.908	-2.090	-2.090	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.084	-0.060	14.328	-0.849	-0.849	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.017	0.002	17.253	-0.639	-0.639	0.000	0.000	0.000	0.000
9	A	32	THR	0	0.014	0.011	20.990	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.962	0.978	23.318	-10.563	-10.563	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.879	0.926	22.841	-13.288	-13.288	0.000	0.000	0.000	0.000
12	A	35	ARG	1	0.974	0.984	27.890	-9.564	-9.564	0.000	0.000	0.000	0.000
13	A	36	PHE	0	0.031	0.000	31.203	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.045	0.049	30.717	-0.165	-0.165	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.941	0.949	30.862	-9.530	-9.530	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.018	-0.013	25.594	0.170	0.170	0.000	0.000	0.000	0.000
17	A	40	MET	0	-0.006	0.008	23.997	-0.330	-0.330	0.000	0.000	0.000	0.000
18	A	41	THR	0	0.035	-0.004	19.138	0.460	0.460	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.061	-0.022	16.889	-0.568	-0.568	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.002	-0.003	13.366	0.769	0.769	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.778	-0.870	11.104	22.313	22.313	0.000	0.000	0.000	0.000
22	A	45	GLY	0	0.052	0.014	8.606	1.608	1.608	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.008	-0.015	7.839	2.975	2.975	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.783	-0.859	7.278	24.188	24.188	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.057	-0.049	9.154	-1.582	-1.582	0.000	0.000	0.000	0.000
26	A	49	SER	0	-0.094	-0.057	10.768	-1.611	-1.611	0.000	0.000	0.000	0.000
27	A	50	VAL	0	-0.007	-0.003	10.340	-0.933	-0.933	0.000	0.000	0.000	0.000
28	A	51	ILE	0	-0.059	-0.020	9.948	-0.717	-0.717	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.770	-0.874	13.809	14.367	14.367	0.000	0.000	0.000	0.000
30	A	53	LEU	0	0.026	0.003	14.230	-0.278	-0.278	0.000	0.000	0.000	0.000
31	A	54	LYS	1	0.884	0.925	17.809	-14.282	-14.282	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.763	-0.860	20.773	12.363	12.363	0.000	0.000	0.000	0.000
33	A	56	LEU	0	0.006	0.015	15.203	-0.349	-0.349	0.000	0.000	0.000	0.000
34	A	57	ALA	0	0.030	0.003	19.381	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.803	0.892	21.460	-12.517	-12.517	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.896	0.931	20.630	-14.187	-14.187	0.000	0.000	0.000	0.000
37	A	60	LEU	0	0.013	-0.004	17.094	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.857	0.912	21.710	-12.431	-12.431	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.940	-0.952	25.202	11.086	11.086	0.000	0.000	0.000	0.000
40	A	63	ILE	0	0.000	0.004	21.736	-0.230	-0.230	0.000	0.000	0.000	0.000
41	A	64	CYS	0	-0.194	-0.055	23.752	-0.366	-0.366	0.000	0.000	0.000	0.000
42	A	65	ALA	0	0.013	0.009	25.553	-0.360	-0.360	0.000	0.000	0.000	0.000
43	A	67	GLY	0	0.057	0.029	28.080	0.060	0.060	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.036	-0.014	25.097	0.393	0.393	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.050	-0.014	24.003	-0.611	-0.611	0.000	0.000	0.000	0.000
46	A	70	VAL	0	0.039	0.030	19.223	0.515	0.515	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.819	0.894	20.231	-15.598	-15.598	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.835	-0.900	18.586	15.531	15.531	0.000	0.000	0.000	0.000
49	A	73	ASN	0	-0.001	0.012	14.182	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.032	-0.020	14.576	1.401	1.401	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.005	0.002	16.574	-1.099	-1.099	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.811	-0.870	18.744	14.559	14.559	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.009	-0.003	20.517	-0.583	-0.583	0.000	0.000	0.000	0.000
54	A	78	GLN	0	0.019	0.000	23.653	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.021	0.024	26.676	-0.222	-0.222	0.000	0.000	0.000	0.000
56	A	80	ASP	-1	-0.848	-0.905	22.694	15.222	15.222	0.000	0.000	0.000	0.000
57	A	81	HIS	0	0.055	0.009	21.895	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	82	ARG	1	0.857	0.923	17.792	-15.627	-15.627	0.000	0.000	0.000	0.000
59	A	83	LYS	1	1.004	0.983	17.645	-14.139	-14.139	0.000	0.000	0.000	0.000
60	A	84	LYS	1	0.880	0.949	19.049	-12.713	-12.713	0.000	0.000	0.000	0.000
61	A	85	VAL	0	0.044	0.013	15.847	0.122	0.122	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.007	0.000	14.365	0.733	0.733	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.791	-0.872	14.728	20.012	20.012	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.804	-0.876	17.230	14.930	14.930	0.000	0.000	0.000	0.000
65	A	89	LEU	0	-0.006	-0.012	12.478	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.014	0.013	12.558	0.703	0.703	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.790	0.884	14.447	-14.884	-14.884	0.000	0.000	0.000	0.000
68	A	92	MET	0	-0.106	-0.056	15.906	-0.479	-0.479	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.026	0.028	14.241	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	94	PHE	0	-0.041	-0.022	9.283	1.678	1.678	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.040	0.017	6.930	-2.482	-2.482	0.000	0.000	0.000	0.000
72	A	96	ARG	1	0.902	0.920	8.457	-18.380	-18.380	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.894	-0.946	7.552	31.748	31.748	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.101	-0.053	4.473	4.890	5.215	-0.001	-0.026	-0.298	0.000
75	A	99	ILE	0	-0.044	-0.023	5.510	-0.038	-0.056	-0.001	0.000	0.020	0.000
76	A	100	GLU	-1	-0.835	-0.903	8.714	33.084	33.084	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.054	-0.030	10.696	-1.525	-1.525	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.871	0.937	11.931	-25.062	-25.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)