FMO DATABASE

FMODB ID: R99Q8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-526970.228517
FMO2-HF: Nuclear repulsion	495039.507821
FMO2-HF: Total energy	-31930.720696
FMO2-MP2: Total energy	-32022.459207

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.
-116.92	-110.706	8.837	-6.827	-8.223	0.086

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 : -0.894 / q_NPA : -0.960

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	0.905	0.948	2.128	-79.748	-73.883	8.840	-6.795	-7.910	0.086
4	A	27	ILE	0	-0.004	0.011	4.752	-7.171	-7.048	-0.001	-0.015	-0.106	0.000
5	A	28	LYS	1	0.834	0.919	6.367	-41.862	-41.862	0.000	0.000	0.000	0.000
6	A	29	ILE	0	0.049	0.024	10.697	-2.208	-2.208	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.089	-0.047	14.061	-0.807	-0.807	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.011	0.015	16.789	-0.563	-0.563	0.000	0.000	0.000	0.000
9	A	32	THR	0	0.019	0.014	20.473	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.950	0.980	22.493	-10.705	-10.705	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.887	0.954	23.315	-12.809	-12.809	0.000	0.000	0.000	0.000
12	A	35	ARG	1	1.001	0.997	27.180	-9.682	-9.682	0.000	0.000	0.000	0.000
13	A	36	PHE	0	0.013	-0.004	30.546	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.036	0.040	29.718	-0.137	-0.137	0.000	0.000	0.000	0.000
15	A	38	LYS	1	0.962	0.957	29.699	-9.879	-9.879	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.030	-0.019	24.914	0.193	0.193	0.000	0.000	0.000	0.000
17	A	40	MET	0	-0.028	0.003	23.121	-0.335	-0.335	0.000	0.000	0.000	0.000
18	A	41	THR	0	0.021	-0.022	19.040	0.368	0.368	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.036	-0.007	16.030	-0.528	-0.528	0.000	0.000	0.000	0.000
20	A	43	ILE	0	0.018	0.007	13.758	0.927	0.927	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.867	-0.938	11.401	22.353	22.353	0.000	0.000	0.000	0.000
22	A	45	GLY	0	0.057	0.015	8.341	1.800	1.800	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.023	-0.017	7.829	2.541	2.541	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.807	-0.886	7.646	23.984	23.984	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.026	-0.025	9.606	-1.291	-1.291	0.000	0.000	0.000	0.000
26	A	49	SER	0	-0.081	-0.036	11.142	-1.484	-1.484	0.000	0.000	0.000	0.000
27	A	50	VAL	0	-0.009	0.002	10.459	-0.898	-0.898	0.000	0.000	0.000	0.000
28	A	51	ILE	0	-0.054	-0.022	10.280	-0.751	-0.751	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.815	-0.897	14.294	14.107	14.107	0.000	0.000	0.000	0.000
30	A	53	LEU	0	0.032	-0.001	14.611	-0.274	-0.274	0.000	0.000	0.000	0.000
31	A	54	LYS	1	0.940	0.970	18.194	-12.971	-12.971	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.882	-0.953	20.742	12.328	12.328	0.000	0.000	0.000	0.000
33	A	56	LEU	0	-0.013	0.003	15.182	-0.288	-0.288	0.000	0.000	0.000	0.000
34	A	57	ALA	0	0.025	0.001	19.305	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.920	0.963	21.541	-11.697	-11.697	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.942	0.970	20.709	-14.070	-14.070	0.000	0.000	0.000	0.000
37	A	60	LEU	0	0.002	-0.004	17.682	-0.203	-0.203	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.873	0.927	22.195	-12.147	-12.147	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.949	-0.957	25.593	10.805	10.805	0.000	0.000	0.000	0.000
40	A	63	ILE	0	-0.010	0.014	22.317	-0.232	-0.232	0.000	0.000	0.000	0.000
41	A	64	CYS	0	-0.206	-0.079	24.145	-0.408	-0.408	0.000	0.000	0.000	0.000
42	A	65	ALA	0	0.030	0.028	26.061	-0.370	-0.370	0.000	0.000	0.000	0.000
43	A	67	GLY	0	0.041	0.018	28.129	0.067	0.067	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.058	-0.019	24.801	0.411	0.411	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.087	-0.035	23.712	-0.489	-0.489	0.000	0.000	0.000	0.000
46	A	70	VAL	0	0.053	0.032	19.354	0.461	0.461	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.918	0.967	20.107	-14.293	-14.293	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.893	-0.935	18.534	15.126	15.126	0.000	0.000	0.000	0.000
49	A	73	ASN	0	0.003	0.002	14.034	-0.463	-0.463	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.047	-0.032	14.331	1.328	1.328	0.000	0.000	0.000	0.000
51	A	75	ILE	0	0.021	0.011	16.296	-1.139	-1.139	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.860	-0.931	18.477	14.384	14.384	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.011	-0.008	20.898	-0.678	-0.678	0.000	0.000	0.000	0.000
54	A	78	GLN	0	-0.002	-0.009	23.359	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.012	0.008	26.579	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	80	ASP	-1	-0.865	-0.930	22.430	14.868	14.868	0.000	0.000	0.000	0.000
57	A	81	HIS	0	0.002	-0.014	22.350	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	82	ARG	1	0.912	0.957	17.773	-15.627	-15.627	0.000	0.000	0.000	0.000
59	A	83	LYS	1	0.998	0.989	17.910	-14.114	-14.114	0.000	0.000	0.000	0.000
60	A	84	LYS	1	0.946	0.974	19.106	-12.884	-12.884	0.000	0.000	0.000	0.000
61	A	85	VAL	0	0.025	0.026	16.285	0.057	0.057	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.026	0.007	14.696	0.542	0.542	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.918	-0.968	15.261	18.480	18.480	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.894	-0.950	17.808	14.943	14.943	0.000	0.000	0.000	0.000
65	A	89	LEU	0	-0.009	-0.011	12.759	0.054	0.054	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.014	0.011	12.926	0.691	0.691	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.869	0.949	14.781	-14.670	-14.670	0.000	0.000	0.000	0.000
68	A	92	MET	0	-0.096	-0.051	15.897	-0.328	-0.328	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.025	0.028	14.338	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	94	PHE	0	-0.048	-0.021	9.859	1.728	1.728	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.029	0.007	7.147	-2.444	-2.444	0.000	0.000	0.000	0.000
72	A	96	ARG	1	1.017	0.997	8.887	-19.447	-19.447	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.898	-0.947	7.130	32.215	32.215	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.095	-0.030	4.782	5.135	5.384	-0.001	-0.017	-0.231	0.000
75	A	99	ILE	0	-0.011	-0.009	5.709	-0.226	-0.249	-0.001	0.000	0.024	0.000
76	A	100	GLU	-1	-0.878	-0.924	8.356	31.366	31.366	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.047	-0.029	10.057	-1.814	-1.814	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.937	0.966	11.404	-25.113	-25.113	0.000	0.000	0.000	0.000

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