FMO DATABASE

FMODB ID: MNZ8Z

Calculation Name: 4OLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OLO

Chain ID: A

ChEMBL ID:

UniProt ID: C5EE96

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-547413.966733
FMO2-HF: Nuclear repulsion	512423.656177
FMO2-HF: Total energy	-34990.310555
FMO2-MP2: Total energy	-35086.518006

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:1:MET)

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

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.
-24.276	-13.911	18.283	-9.298	-19.345	-0.054

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.022

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	3	TYR	0	0.044	0.009	2.074	-1.903	1.386	2.965	-2.021	-4.233	-0.004
4	A	4	ARG	1	0.886	0.937	5.640	-0.232	-0.232	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.042	0.031	9.263	0.073	0.073	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.037	-0.010	12.305	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.822	0.892	15.552	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.033	-0.022	18.630	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	0.024	18.490	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.012	0.006	20.529	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.006	-0.028	22.256	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.037	0.027	23.470	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.040	-0.034	17.691	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.031	0.012	18.985	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.858	-0.928	20.100	0.184	0.184	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.107	-0.046	17.660	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.047	-0.014	13.832	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.015	0.001	17.310	0.027	0.027	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.908	-0.962	20.894	0.008	0.008	0.000	0.000	0.000	0.000
20	A	34	ALA	0	0.012	0.000	16.385	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.003	0.011	13.123	0.003	0.003	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.005	0.006	10.905	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.035	-0.031	8.711	0.081	0.081	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.042	0.004	2.907	-0.137	-0.793	3.109	-0.556	-1.897	0.000
25	A	39	GLN	0	-0.027	-0.004	4.006	-0.072	0.317	0.000	-0.082	-0.308	0.000
26	A	40	GLY	0	0.038	0.005	2.073	-4.256	-2.116	4.091	-3.438	-2.792	-0.014
27	A	41	ARG	1	0.832	0.897	2.984	1.420	0.554	0.026	1.289	-0.449	-0.001
28	A	42	MET	0	0.036	0.014	5.325	0.591	0.591	0.000	0.000	0.000	0.000
29	A	43	ILE	0	0.005	-0.002	6.976	0.091	0.091	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-0.715	-0.843	2.257	-4.904	-3.094	3.968	-1.984	-3.794	-0.011
31	A	45	MET	0	0.015	0.016	3.347	-2.450	-1.192	0.247	-0.409	-1.095	-0.002
32	A	46	VAL	0	-0.017	-0.002	4.923	-0.911	-0.885	0.002	-0.001	-0.026	0.000
33	A	47	CYS	0	-0.060	-0.031	4.761	-0.077	-0.032	-0.001	-0.005	-0.039	0.000
34	A	48	ALA	0	0.039	0.017	2.325	-0.553	-0.013	0.528	-0.272	-0.796	0.000
35	A	49	ALA	0	0.020	-0.002	4.332	0.226	0.289	0.000	-0.032	-0.031	0.000
36	A	50	ASP	-1	-0.823	-0.886	7.900	-0.531	-0.531	0.000	0.000	0.000	0.000
37	A	51	VAL	0	-0.023	-0.011	6.677	0.052	0.052	0.000	0.000	0.000	0.000
38	A	52	ALA	0	-0.014	-0.019	8.202	0.092	0.092	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.920	-0.962	9.877	0.047	0.047	0.000	0.000	0.000	0.000
40	A	54	LYS	1	0.714	0.850	12.083	0.462	0.462	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.037	0.001	11.990	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	56	VAL	0	-0.012	-0.022	13.950	0.054	0.054	0.000	0.000	0.000	0.000
43	A	57	GLY	0	-0.009	-0.008	16.723	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.040	-0.014	12.733	0.022	0.022	0.000	0.000	0.000	0.000
45	A	59	THR	0	-0.027	0.001	15.959	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.009	-0.007	10.554	0.045	0.045	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.888	-0.944	12.733	0.219	0.219	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.846	-0.902	11.241	0.582	0.582	0.000	0.000	0.000	0.000
49	A	63	ILE	0	-0.003	0.005	11.514	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.828	0.898	12.575	-0.339	-0.339	0.000	0.000	0.000	0.000
51	A	65	GLY	0	0.053	0.020	15.217	0.019	0.019	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.035	-0.012	18.479	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	67	CYS	0	0.035	0.018	20.820	0.004	0.004	0.000	0.000	0.000	0.000
54	A	68	PRO	0	-0.036	-0.034	20.258	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	69	GLN	0	-0.033	-0.017	17.421	0.037	0.037	0.000	0.000	0.000	0.000
56	A	70	ASN	0	-0.029	-0.021	13.458	0.084	0.084	0.000	0.000	0.000	0.000
57	A	71	MET	0	0.011	0.016	7.971	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.028	-0.015	10.365	0.108	0.108	0.000	0.000	0.000	0.000
59	A	73	LEU	0	-0.021	-0.017	7.614	0.237	0.237	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.002	0.018	5.888	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.010	-0.014	8.472	0.021	0.021	0.000	0.000	0.000	0.000
62	A	76	ILE	0	0.016	0.011	8.039	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	77	PHE	0	0.014	-0.007	12.449	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.080	0.031	16.189	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.819	-0.865	18.397	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.010	-0.038	17.633	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.013	0.006	16.959	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.028	-0.040	16.882	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.015	0.001	12.831	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.842	-0.921	12.388	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.025	0.019	12.321	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	86	ALA	0	0.023	0.011	10.668	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	87	MET	0	-0.074	-0.034	7.570	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.915	-0.954	7.429	-0.833	-0.833	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.870	-0.938	8.957	-1.063	-1.063	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.007	0.006	3.287	-0.670	-0.261	0.051	-0.073	-0.386	0.000
77	A	91	ARG	1	0.935	0.975	4.478	0.742	0.958	-0.001	-0.022	-0.192	0.000
78	A	92	LYS	1	0.790	0.883	5.456	0.495	0.495	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.802	0.900	6.430	1.252	1.252	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.924	-0.942	2.502	-10.993	-9.378	3.299	-1.688	-3.225	-0.022
81	A	95	THR	0	-0.118	-0.065	5.054	0.429	0.516	-0.001	-0.004	-0.082	0.000
82	A	96	GLU	-1	-0.782	-0.909	7.956	-0.852	-0.852	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.053	-0.014	10.546	0.208	0.208	0.000	0.000	0.000	0.000
84	A	98	GLY	0	0.011	0.002	12.258	0.042	0.042	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.876	-0.929	14.851	-0.495	-0.495	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.080	-0.050	18.381	0.044	0.044	0.000	0.000	0.000	0.000
87	A	101	TRP	0	-0.032	-0.016	15.682	0.018	0.018	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.047	-0.007	17.252	0.016	0.016	0.000	0.000	0.000	0.000

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