FMO DATABASE

FMODB ID: M37RZ

Calculation Name: 4U1E-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1E

Chain ID: G

ChEMBL ID:

UniProt ID: P38249

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-424309.870262
FMO2-HF: Nuclear repulsion	389378.102463
FMO2-HF: Total energy	-34931.767799
FMO2-MP2: Total energy	-35036.032722

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(G:8:GLU)

Summations of interaction energy for fragment #1(G:8: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.
-86.51	-83.011	0.033	-1.416	-2.114	0.005

Interaction energy analysis for fragmet #1(G:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.980

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	G	10	ILE	0	0.036	0.023	3.364	-0.903	2.257	0.035	-1.356	-1.838	0.005
4	G	11	GLU	-1	-0.938	-0.981	5.105	22.701	22.768	-0.001	-0.005	-0.061	0.000
5	G	12	ASN	0	-0.046	-0.043	8.719	2.076	2.076	0.000	0.000	0.000	0.000
6	G	13	ALA	0	0.040	0.012	11.023	-0.831	-0.831	0.000	0.000	0.000	0.000
7	G	14	ASP	-1	-0.962	-0.964	14.379	18.570	18.570	0.000	0.000	0.000	0.000
8	G	15	GLY	0	0.048	0.016	14.258	-1.291	-1.291	0.000	0.000	0.000	0.000
9	G	16	SER	0	-0.086	-0.043	13.019	0.087	0.087	0.000	0.000	0.000	0.000
10	G	17	ARG	1	0.966	0.989	8.622	-23.648	-23.648	0.000	0.000	0.000	0.000
11	G	18	SER	0	-0.024	-0.014	7.410	-3.482	-3.482	0.000	0.000	0.000	0.000
12	G	19	ILE	0	0.065	0.047	3.730	4.472	4.538	0.000	-0.046	-0.020	0.000
13	G	20	ILE	0	-0.009	-0.007	4.701	-5.068	-4.862	-0.001	-0.009	-0.195	0.000
14	G	21	THR	0	0.006	0.012	5.692	2.374	2.374	0.000	0.000	0.000	0.000
15	G	22	TYR	0	0.011	-0.015	7.588	-2.978	-2.978	0.000	0.000	0.000	0.000
16	G	23	LYS	1	0.963	0.987	11.196	-17.382	-17.382	0.000	0.000	0.000	0.000
17	G	24	ILE	0	-0.010	-0.014	14.113	-0.115	-0.115	0.000	0.000	0.000	0.000
18	G	25	GLU	-1	-0.939	-0.958	17.686	13.854	13.854	0.000	0.000	0.000	0.000
19	G	26	ASP	-1	-0.869	-0.931	20.477	11.695	11.695	0.000	0.000	0.000	0.000
20	G	27	GLY	0	-0.034	-0.012	22.765	-0.336	-0.336	0.000	0.000	0.000	0.000
21	G	28	VAL	0	-0.010	0.005	20.607	0.088	0.088	0.000	0.000	0.000	0.000
22	G	29	LYS	1	0.928	0.962	13.413	-20.380	-20.380	0.000	0.000	0.000	0.000
23	G	30	TYR	0	0.037	0.018	15.888	-0.096	-0.096	0.000	0.000	0.000	0.000
24	G	31	LYS	1	0.925	0.958	9.800	-25.432	-25.432	0.000	0.000	0.000	0.000
25	G	32	ILE	0	0.006	0.003	10.734	-1.323	-1.323	0.000	0.000	0.000	0.000
26	G	33	THR	0	-0.016	-0.017	9.597	2.967	2.967	0.000	0.000	0.000	0.000
27	G	34	GLN	0	-0.006	0.009	8.821	-0.987	-0.987	0.000	0.000	0.000	0.000
28	G	35	LYS	1	0.960	0.978	9.355	-18.112	-18.112	0.000	0.000	0.000	0.000
29	G	36	VAL	0	0.030	0.022	11.482	-1.695	-1.695	0.000	0.000	0.000	0.000
30	G	37	LYS	1	0.917	0.940	13.219	-15.786	-15.786	0.000	0.000	0.000	0.000
31	G	38	GLU	-1	-0.934	-0.952	15.870	14.108	14.108	0.000	0.000	0.000	0.000
32	G	39	VAL	0	-0.018	-0.003	18.743	-0.114	-0.114	0.000	0.000	0.000	0.000
33	G	40	LYS	1	0.978	0.961	21.909	-11.082	-11.082	0.000	0.000	0.000	0.000
34	G	41	VAL	0	0.014	0.028	23.279	0.064	0.064	0.000	0.000	0.000	0.000
35	G	42	LEU	0	-0.051	-0.027	25.239	-0.409	-0.409	0.000	0.000	0.000	0.000
36	G	43	GLU	-1	-0.807	-0.931	27.170	8.992	8.992	0.000	0.000	0.000	0.000
37	G	44	LYS	1	0.926	0.970	22.429	-12.784	-12.784	0.000	0.000	0.000	0.000
38	G	45	VAL	0	0.009	0.024	26.127	-0.349	-0.349	0.000	0.000	0.000	0.000
39	G	46	HIS	0	0.052	0.022	25.071	0.610	0.610	0.000	0.000	0.000	0.000
40	G	47	LYS	1	1.001	0.995	22.174	-12.243	-12.243	0.000	0.000	0.000	0.000
41	G	48	SER	0	0.051	0.022	25.535	-0.186	-0.186	0.000	0.000	0.000	0.000
42	G	49	VAL	0	-0.039	-0.025	28.944	-0.313	-0.313	0.000	0.000	0.000	0.000
43	G	50	ALA	0	0.019	0.005	27.212	-0.246	-0.246	0.000	0.000	0.000	0.000
44	G	51	GLU	-1	-0.914	-0.965	27.344	10.106	10.106	0.000	0.000	0.000	0.000
45	G	52	ARG	1	0.943	0.968	30.388	-9.051	-9.051	0.000	0.000	0.000	0.000
46	G	53	LYS	1	0.843	0.937	31.010	-9.479	-9.479	0.000	0.000	0.000	0.000
47	G	54	ASN	0	-0.034	-0.009	29.606	-0.214	-0.214	0.000	0.000	0.000	0.000
48	G	55	TRP	0	-0.022	0.001	33.859	-0.155	-0.155	0.000	0.000	0.000	0.000
49	G	56	HIS	0	0.030	0.018	36.514	-0.111	-0.111	0.000	0.000	0.000	0.000
50	G	57	LYS	1	0.882	0.946	39.888	-7.202	-7.202	0.000	0.000	0.000	0.000
51	G	58	TYR	0	0.010	-0.003	41.816	-0.125	-0.125	0.000	0.000	0.000	0.000
52	G	59	GLY	0	0.030	0.012	45.872	-0.037	-0.037	0.000	0.000	0.000	0.000
53	G	60	SER	0	0.021	-0.003	49.482	-0.012	-0.012	0.000	0.000	0.000	0.000
54	G	61	GLU	-1	-0.810	-0.871	46.226	6.393	6.393	0.000	0.000	0.000	0.000
55	G	62	LYS	1	0.914	1.002	46.658	-6.163	-6.163	0.000	0.000	0.000	0.000
56	G	63	GLY	0	0.000	-0.021	46.208	-0.136	-0.136	0.000	0.000	0.000	0.000
57	G	64	SER	0	-0.069	-0.068	45.933	-0.040	-0.040	0.000	0.000	0.000	0.000
58	G	65	PRO	0	0.025	0.028	43.613	0.151	0.151	0.000	0.000	0.000	0.000
59	G	66	ALA	0	0.027	0.004	39.180	-0.020	-0.020	0.000	0.000	0.000	0.000
60	G	67	GLY	0	0.016	0.005	41.095	-0.050	-0.050	0.000	0.000	0.000	0.000
61	G	68	PRO	0	-0.034	-0.020	42.482	-0.055	-0.055	0.000	0.000	0.000	0.000
62	G	69	SER	0	0.005	-0.007	45.388	-0.064	-0.064	0.000	0.000	0.000	0.000
63	G	70	ALA	0	0.022	-0.012	48.477	0.003	0.003	0.000	0.000	0.000	0.000
64	G	71	VAL	0	-0.019	0.005	49.619	-0.076	-0.076	0.000	0.000	0.000	0.000
65	G	72	THR	0	-0.049	-0.015	46.047	0.069	0.069	0.000	0.000	0.000	0.000
66	G	73	ALA	0	0.029	0.024	49.408	-0.020	-0.020	0.000	0.000	0.000	0.000
67	G	74	ARG	1	0.950	0.953	47.276	-6.250	-6.250	0.000	0.000	0.000	0.000
68	G	75	LEU	0	-0.034	-0.011	47.046	0.147	0.147	0.000	0.000	0.000	0.000
69	G	76	GLY	0	-0.001	0.007	47.659	-0.074	-0.074	0.000	0.000	0.000	0.000
70	G	77	GLU	-1	-0.940	-0.972	48.569	5.700	5.700	0.000	0.000	0.000	0.000
71	G	78	GLU	-1	-0.974	-0.983	49.341	6.514	6.514	0.000	0.000	0.000	0.000
72	G	79	VAL	0	0.002	0.005	50.476	-0.140	-0.140	0.000	0.000	0.000	0.000
73	G	80	GLU	-1	-0.867	-0.943	50.923	5.875	5.875	0.000	0.000	0.000	0.000
74	G	81	LEU	0	-0.010	-0.012	48.274	-0.062	-0.062	0.000	0.000	0.000	0.000
75	G	82	ARG	1	0.954	0.984	50.293	-5.564	-5.564	0.000	0.000	0.000	0.000
76	G	83	LEU	0	-0.010	-0.008	47.814	-0.122	-0.122	0.000	0.000	0.000	0.000
77	G	84	SER	0	0.037	-0.001	51.869	0.009	0.009	0.000	0.000	0.000	0.000
78	G	85	ARG	1	0.975	0.984	54.463	-5.537	-5.537	0.000	0.000	0.000	0.000
79	G	86	ASN	0	-0.066	-0.033	56.695	-0.131	-0.131	0.000	0.000	0.000	0.000
80	G	87	TRP	0	0.030	0.034	56.022	-0.087	-0.087	0.000	0.000	0.000	0.000
81	G	88	LYS	1	0.963	0.974	58.598	-4.870	-4.870	0.000	0.000	0.000	0.000
82	G	89	GLN	0	0.045	0.012	61.969	-0.010	-0.010	0.000	0.000	0.000	0.000
83	G	90	ALA	0	0.019	0.021	60.073	-0.043	-0.043	0.000	0.000	0.000	0.000
84	G	91	GLU	-1	-0.912	-0.961	60.075	5.241	5.241	0.000	0.000	0.000	0.000
85	G	92	GLU	-1	-0.932	-0.988	62.668	4.703	4.703	0.000	0.000	0.000	0.000
86	G	93	GLU	-1	-0.977	-0.976	64.950	4.852	4.852	0.000	0.000	0.000	0.000
87	G	94	ARG	1	0.813	0.907	57.672	-5.394	-5.394	0.000	0.000	0.000	0.000
88	G	95	ILE	0	-0.062	-0.005	64.946	-0.033	-0.033	0.000	0.000	0.000	0.000
89	G	96	GLN	0	-0.025	0.000	67.483	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:8:GLU)