FMO DATABASE

FMODB ID: K9RZ3

Calculation Name: 1CEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CEI

Chain ID: A

ChEMBL ID:

UniProt ID: Q03708

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	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-578284.962141
FMO2-HF: Nuclear repulsion	545072.313497
FMO2-HF: Total energy	-33212.648644
FMO2-MP2: Total energy	-33311.987115

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-9.711	-3.297	8.572	-4.417	-10.57	-0.028

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.013

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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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	5	ASN	0	0.003	-0.009	3.820	-1.456	0.166	-0.022	-0.716	-0.884	0.004
4	A	6	SER	0	-0.007	0.002	6.191	0.004	0.004	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.064	0.027	7.827	0.245	0.245	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.004	0.001	9.512	0.123	0.123	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.882	-0.943	7.485	0.295	0.295	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.016	-0.009	2.414	-1.960	-0.858	1.226	-0.951	-1.378	-0.006
9	A	11	THR	0	-0.002	0.007	8.766	-0.255	-0.255	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.801	-0.902	10.765	0.612	0.612	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.030	0.006	12.230	0.052	0.052	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.848	-0.928	7.833	1.869	1.869	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.023	0.003	7.715	0.546	0.546	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.043	0.024	8.790	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.050	-0.030	8.778	0.052	0.052	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.020	0.020	2.786	-0.458	0.100	0.182	-0.112	-0.628	0.000
17	A	19	LEU	0	0.018	0.007	6.199	-0.455	-0.455	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.794	0.889	9.255	-0.580	-0.580	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.901	-0.943	5.734	0.492	0.492	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.026	0.005	6.383	-0.222	-0.222	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.875	-0.932	8.563	0.214	0.214	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.836	0.924	10.087	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.896	-0.972	7.875	-0.384	-0.384	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.034	0.046	10.996	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.088	-0.027	13.583	0.011	0.011	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.020	0.005	12.842	0.017	0.017	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.073	-0.038	14.890	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.088	-0.052	13.923	0.019	0.019	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.793	-0.902	13.002	-0.295	-0.295	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.969	-0.973	10.539	-0.530	-0.530	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.039	-0.024	5.966	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.041	0.016	6.551	-0.309	-0.309	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.817	-0.905	7.850	-0.563	-0.563	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.014	0.007	2.769	-0.767	-0.287	0.249	-0.145	-0.584	-0.001
35	A	37	LEU	0	-0.066	-0.047	2.170	-1.366	-0.867	1.172	-0.314	-1.357	-0.004
36	A	38	LEU	0	0.030	0.004	4.373	0.324	0.401	-0.001	-0.008	-0.068	0.000
37	A	39	GLU	-1	-0.928	-0.963	6.814	-0.752	-0.752	0.000	0.000	0.000	0.000
38	A	40	HIS	0	-0.131	-0.070	2.544	-4.811	-2.862	5.768	-2.164	-5.554	-0.021
39	A	41	PHE	0	0.002	-0.003	4.672	0.352	0.421	-0.001	-0.007	-0.060	0.000
40	A	42	VAL	0	0.048	0.029	6.661	0.135	0.135	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.889	0.948	4.796	1.241	1.299	-0.001	0.000	-0.057	0.000
42	A	44	ILE	0	-0.042	-0.024	5.241	0.137	0.137	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.056	-0.023	8.555	0.094	0.094	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.930	-0.948	11.059	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.012	0.013	13.445	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.045	-0.033	15.484	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.848	-0.921	17.524	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.035	-0.008	13.487	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.009	-0.033	11.175	0.042	0.042	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.837	-0.910	13.657	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.061	-0.025	13.742	0.032	0.032	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.063	-0.039	10.526	0.036	0.036	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.046	-0.048	13.227	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.076	-0.033	17.588	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.009	0.019	19.015	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.016	0.002	20.829	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.843	-0.930	23.809	0.057	0.057	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.161	-0.073	26.740	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.766	0.893	18.083	-0.146	-0.146	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.850	-0.909	21.981	0.199	0.199	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.892	-0.943	19.393	0.143	0.143	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.009	-0.011	18.369	0.018	0.018	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.025	-0.013	13.332	0.017	0.017	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.957	-0.985	14.910	0.356	0.356	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.021	0.022	17.136	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.009	0.007	13.043	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.033	-0.016	12.955	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.844	0.924	15.188	-0.197	-0.197	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.804	-0.907	17.802	0.105	0.105	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.009	-0.001	12.033	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.818	0.891	16.205	-0.362	-0.362	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.892	-0.949	17.619	0.143	0.143	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.043	0.029	17.836	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.784	0.860	14.208	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.020	0.001	18.760	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.011	-0.004	21.623	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.079	-0.039	21.027	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.045	-0.008	22.689	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.919	0.963	17.398	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.010	0.010	15.662	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.054	0.033	15.278	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.014	-0.002	10.515	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.907	0.973	10.810	-1.020	-1.020	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.006	-0.005	14.136	0.032	0.032	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.015	-0.009	16.286	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)