FMO DATABASE

FMODB ID: 14R5Z

Calculation Name: 4OYC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OYC

Chain ID: A

ChEMBL ID:

UniProt ID: P41786

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:

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-536928.248422
FMO2-HF: Nuclear repulsion	504100.188918
FMO2-HF: Total energy	-32828.059504
FMO2-MP2: Total energy	-32924.356194

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:94:HIS)

Summations of interaction energy for fragment #1(A:94:HIS)

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.
-16.171	-11.242	0.255	-2.282	-2.903	0.013

Interaction energy analysis for fragmet #1(A:94:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.040

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	96	SER	0	0.049	0.034	3.639	-5.766	-2.798	0.041	-1.440	-1.569	0.007
4	A	97	SER	0	-0.031	-0.009	3.065	-3.837	-2.006	0.216	-0.813	-1.234	0.006
5	A	98	PRO	0	0.062	0.003	5.070	-1.127	-1.065	-0.001	-0.015	-0.047	0.000
6	A	99	ARG	1	0.943	0.982	5.537	-1.831	-1.831	0.000	0.000	0.000	0.000
7	A	100	ALA	0	0.019	0.008	4.721	-0.521	-0.453	-0.001	-0.014	-0.053	0.000
8	A	101	GLU	-1	-0.815	-0.895	6.650	1.985	1.985	0.000	0.000	0.000	0.000
9	A	102	LYS	1	0.957	0.968	9.517	-1.646	-1.646	0.000	0.000	0.000	0.000
10	A	103	ALA	0	-0.019	0.008	9.978	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	104	ARG	1	0.850	0.903	6.899	-3.735	-3.735	0.000	0.000	0.000	0.000
12	A	105	LEU	0	-0.006	0.000	12.832	-0.203	-0.203	0.000	0.000	0.000	0.000
13	A	106	TYR	0	-0.027	-0.024	14.528	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	107	SER	0	-0.001	0.013	15.231	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	108	ALA	0	0.026	0.009	17.046	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	109	ILE	0	-0.043	-0.023	19.025	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	110	GLU	-1	-0.810	-0.903	18.787	0.705	0.705	0.000	0.000	0.000	0.000
18	A	111	GLN	0	0.052	0.024	19.541	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	112	ARG	1	0.878	0.943	23.042	-0.544	-0.544	0.000	0.000	0.000	0.000
20	A	113	LEU	0	-0.041	-0.025	24.222	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	114	GLU	-1	-0.822	-0.902	24.000	0.465	0.465	0.000	0.000	0.000	0.000
22	A	115	GLN	0	-0.060	-0.031	26.467	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	116	SER	0	-0.014	-0.016	28.944	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	117	LEU	0	-0.010	0.008	29.185	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	118	GLN	0	0.005	-0.004	29.519	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	119	THR	0	-0.069	-0.034	33.317	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	120	MET	0	-0.055	-0.019	35.561	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.892	-0.946	37.753	0.168	0.168	0.000	0.000	0.000	0.000
29	A	122	GLY	0	0.015	0.001	40.738	0.000	0.000	0.000	0.000	0.000	0.000
30	A	123	VAL	0	-0.044	-0.021	33.925	0.000	0.000	0.000	0.000	0.000	0.000
31	A	124	LEU	0	-0.020	0.013	36.287	0.004	0.004	0.000	0.000	0.000	0.000
32	A	125	SER	0	-0.017	-0.017	31.126	0.008	0.008	0.000	0.000	0.000	0.000
33	A	126	ALA	0	0.001	-0.014	29.818	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	127	ARG	1	0.874	0.942	21.391	-0.448	-0.448	0.000	0.000	0.000	0.000
35	A	128	VAL	0	-0.040	-0.034	23.476	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	129	HIS	0	0.012	0.026	20.880	0.037	0.037	0.000	0.000	0.000	0.000
37	A	130	ILE	0	-0.002	-0.009	18.929	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	131	SER	0	-0.056	-0.015	17.959	0.065	0.065	0.000	0.000	0.000	0.000
39	A	132	TYR	0	0.014	0.003	11.894	0.052	0.052	0.000	0.000	0.000	0.000
40	A	133	VAL	0	-0.051	-0.036	19.920	0.001	0.001	0.000	0.000	0.000	0.000
41	A	134	HIS	0	0.031	0.024	21.627	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	135	LEU	0	-0.012	-0.003	22.068	0.049	0.049	0.000	0.000	0.000	0.000
43	A	136	SER	0	-0.045	-0.029	24.126	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	137	ALA	0	0.014	0.005	25.496	0.026	0.026	0.000	0.000	0.000	0.000
45	A	138	LEU	0	-0.010	0.003	28.243	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	139	ALA	0	0.014	0.001	29.840	0.014	0.014	0.000	0.000	0.000	0.000
47	A	140	VAL	0	0.006	0.020	32.571	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	141	TYR	0	-0.031	-0.023	35.397	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	142	GLU	-1	-0.877	-0.924	38.414	0.151	0.151	0.000	0.000	0.000	0.000
50	A	143	ARG	1	0.921	0.946	42.081	-0.151	-0.151	0.000	0.000	0.000	0.000
51	A	144	GLY	0	-0.001	0.001	44.060	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	145	SER	0	-0.011	-0.008	43.582	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	146	PRO	0	-0.002	-0.007	44.719	0.003	0.003	0.000	0.000	0.000	0.000
54	A	147	LEU	0	0.039	0.013	40.621	0.005	0.005	0.000	0.000	0.000	0.000
55	A	148	ALA	0	0.030	0.019	40.682	0.009	0.009	0.000	0.000	0.000	0.000
56	A	149	HIS	0	0.038	0.023	40.979	0.010	0.010	0.000	0.000	0.000	0.000
57	A	150	GLN	0	0.062	0.039	38.279	0.016	0.016	0.000	0.000	0.000	0.000
58	A	151	ILE	0	0.023	0.009	35.609	0.012	0.012	0.000	0.000	0.000	0.000
59	A	152	SER	0	-0.034	-0.033	36.178	0.013	0.013	0.000	0.000	0.000	0.000
60	A	153	ASP	-1	-0.879	-0.927	37.464	0.206	0.206	0.000	0.000	0.000	0.000
61	A	154	ILE	0	0.016	0.008	32.533	0.013	0.013	0.000	0.000	0.000	0.000
62	A	155	LYS	1	0.898	0.950	32.472	-0.250	-0.250	0.000	0.000	0.000	0.000
63	A	156	ARG	1	0.863	0.931	32.831	-0.204	-0.204	0.000	0.000	0.000	0.000
64	A	157	PHE	0	0.006	0.005	30.899	0.009	0.009	0.000	0.000	0.000	0.000
65	A	158	LEU	0	0.036	0.004	27.827	0.016	0.016	0.000	0.000	0.000	0.000
66	A	159	LYS	1	0.817	0.907	28.896	-0.325	-0.325	0.000	0.000	0.000	0.000
67	A	160	ASN	0	-0.046	-0.044	30.220	0.012	0.012	0.000	0.000	0.000	0.000
68	A	161	SER	0	-0.014	0.005	28.982	0.001	0.001	0.000	0.000	0.000	0.000
69	A	162	PHE	0	-0.040	-0.024	21.150	0.036	0.036	0.000	0.000	0.000	0.000
70	A	163	ALA	0	0.037	0.013	26.541	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	164	ASP	-1	-0.923	-0.957	21.493	0.573	0.573	0.000	0.000	0.000	0.000
72	A	165	VAL	0	-0.008	0.019	24.755	0.004	0.004	0.000	0.000	0.000	0.000
73	A	166	ASP	-1	-0.872	-0.921	25.921	0.282	0.282	0.000	0.000	0.000	0.000
74	A	167	TYR	0	0.000	-0.017	28.891	0.002	0.002	0.000	0.000	0.000	0.000
75	A	168	ASP	-1	-0.883	-0.959	31.148	0.287	0.287	0.000	0.000	0.000	0.000
76	A	169	ASN	0	-0.067	-0.029	26.403	0.002	0.002	0.000	0.000	0.000	0.000
77	A	170	ILE	0	-0.003	0.018	26.929	0.027	0.027	0.000	0.000	0.000	0.000
78	A	171	SER	0	-0.058	-0.027	28.261	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	172	VAL	0	0.032	0.006	29.289	0.018	0.018	0.000	0.000	0.000	0.000
80	A	173	VAL	0	-0.023	-0.002	31.339	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	174	LEU	0	-0.029	-0.021	33.056	0.009	0.009	0.000	0.000	0.000	0.000
82	A	175	SER	0	-0.047	-0.019	34.155	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	176	GLU	-1	-0.901	-0.950	36.615	0.186	0.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:HIS)