FMO DATABASE

FMODB ID: 764NK

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	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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-549113.652559
FMO2-HF: Nuclear repulsion	514123.122046
FMO2-HF: Total energy	-34990.530513
FMO2-MP2: Total energy	-35086.736032

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.
-27.316	-17.802	25.535	-11.279	-23.768	-0.069

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 : -0.042 / q_NPA : -0.012

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	0.046	0.011	2.445	-3.464	0.742	2.581	-2.312	-4.474	-0.012
4	A	4	ARG	1	0.835	0.911	5.472	0.159	0.159	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.026	0.012	8.901	0.046	0.046	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.027	-0.001	12.056	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.824	0.894	15.420	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.035	-0.018	18.648	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.004	0.020	18.378	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.012	0.002	20.433	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.008	-0.025	21.885	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.038	0.023	22.714	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.052	-0.038	17.169	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.019	0.009	18.178	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.837	-0.920	19.511	0.156	0.156	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.092	-0.045	17.084	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.043	-0.010	13.224	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.046	-0.004	16.641	0.036	0.036	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.872	-0.918	20.831	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.004	-0.009	16.310	0.000	0.000	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.009	0.004	12.853	0.014	0.014	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.026	0.018	10.807	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.024	-0.020	8.343	0.125	0.125	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.028	0.001	2.465	0.007	-1.538	4.736	-0.839	-2.352	0.001
25	A	39	GLN	0	-0.003	-0.003	3.205	0.262	1.057	0.028	-0.224	-0.599	-0.001
26	A	40	GLY	0	0.023	-0.001	1.995	-4.702	-2.844	4.978	-3.738	-3.098	-0.015
27	A	41	ARG	1	0.826	0.893	2.995	1.523	0.646	0.016	1.307	-0.446	-0.001
28	A	42	MET	0	0.030	0.014	5.000	0.538	0.769	-0.001	-0.012	-0.218	0.000
29	A	43	ILE	0	0.000	-0.003	7.065	0.140	0.140	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-0.704	-0.836	2.294	-5.455	-4.847	7.679	-2.997	-5.290	-0.019
31	A	45	MET	0	0.029	0.024	2.986	-3.820	-2.340	1.625	-0.633	-2.472	-0.005
32	A	46	VAL	0	-0.010	-0.001	4.268	-1.288	-1.453	0.022	0.249	-0.107	0.000
33	A	47	CYS	0	-0.047	-0.020	4.319	-0.189	-0.119	-0.001	-0.009	-0.060	0.000
34	A	48	ALA	0	0.028	0.005	2.173	-0.484	-0.161	1.094	-0.410	-1.007	0.002
35	A	49	ALA	0	0.024	0.007	4.125	0.164	0.271	0.001	-0.049	-0.060	0.000
36	A	50	ASP	-1	-0.850	-0.901	7.640	-0.545	-0.545	0.000	0.000	0.000	0.000
37	A	51	VAL	0	-0.012	-0.014	6.844	0.035	0.035	0.000	0.000	0.000	0.000
38	A	52	ALA	0	-0.004	-0.003	8.107	0.079	0.079	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.925	-0.966	9.755	0.043	0.043	0.000	0.000	0.000	0.000
40	A	54	LYS	1	0.702	0.845	12.081	0.442	0.442	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.021	0.006	12.221	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	56	VAL	0	-0.028	-0.028	14.142	0.060	0.060	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.006	-0.001	16.940	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.032	-0.012	13.090	0.014	0.014	0.000	0.000	0.000	0.000
45	A	59	THR	0	-0.047	-0.025	15.586	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.022	-0.006	10.264	0.028	0.028	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.886	-0.935	12.383	0.225	0.225	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.845	-0.919	10.642	0.675	0.675	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.005	0.015	11.212	-0.086	-0.086	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.849	0.903	12.027	-0.421	-0.421	0.000	0.000	0.000	0.000
51	A	65	GLY	0	0.029	0.015	14.870	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.030	-0.012	18.136	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	67	CYS	0	0.042	0.023	20.292	0.011	0.011	0.000	0.000	0.000	0.000
54	A	68	PRO	0	-0.030	-0.026	19.740	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	69	GLN	0	-0.031	-0.014	16.894	0.042	0.042	0.000	0.000	0.000	0.000
56	A	70	ASN	0	-0.039	-0.042	13.075	0.079	0.079	0.000	0.000	0.000	0.000
57	A	71	MET	0	0.026	0.034	7.431	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.041	-0.019	9.981	0.124	0.124	0.000	0.000	0.000	0.000
59	A	73	LEU	0	-0.030	-0.020	7.173	0.166	0.166	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.021	0.002	5.504	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.010	-0.007	7.920	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	76	ILE	0	0.026	0.009	7.890	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	77	PHE	0	0.041	0.018	12.189	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.082	0.020	15.908	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.817	-0.859	17.958	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.029	-0.067	17.645	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.029	-0.005	16.633	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.047	-0.052	16.436	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.018	0.001	12.641	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.828	-0.911	11.958	-0.316	-0.316	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.013	0.005	11.934	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	86	ALA	0	-0.003	-0.002	10.876	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	87	MET	0	-0.073	-0.029	7.273	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.889	-0.939	7.202	-1.202	-1.202	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.822	-0.905	8.927	-1.171	-1.171	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.003	0.016	2.979	-0.718	-0.268	0.119	-0.090	-0.478	0.000
77	A	91	ARG	1	0.876	0.926	4.866	0.998	1.145	-0.001	-0.011	-0.134	0.000
78	A	92	LYS	1	0.771	0.885	5.785	0.761	0.761	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.801	0.885	6.525	1.240	1.240	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.930	-0.956	2.549	-10.259	-8.498	2.660	-1.509	-2.911	-0.019
81	A	95	THR	0	-0.090	-0.047	5.120	0.425	0.490	-0.001	-0.002	-0.062	0.000
82	A	96	GLU	-1	-0.776	-0.883	8.458	-0.802	-0.802	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.050	-0.010	10.514	0.205	0.205	0.000	0.000	0.000	0.000
84	A	98	GLY	0	0.006	-0.004	12.263	0.053	0.053	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.885	-0.937	15.131	-0.438	-0.438	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.068	-0.046	18.794	0.040	0.040	0.000	0.000	0.000	0.000
87	A	101	TRP	0	-0.050	-0.024	15.886	0.028	0.028	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.040	-0.004	17.480	0.031	0.031	0.000	0.000	0.000	0.000

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