FMO DATABASE

FMODB ID: YV1M2

Calculation Name: 1OUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6X7

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-580208.741432
FMO2-HF: Nuclear repulsion	542742.763122
FMO2-HF: Total energy	-37465.97831
FMO2-MP2: Total energy	-37577.16893

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-3.751	-1.753	-0.011	-1.037	-0.951	0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.002

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	4	THR	0	-0.022	-0.034	3.805	0.733	2.727	-0.010	-0.994	-0.990	0.005
4	A	5	LYS	1	0.924	0.919	6.120	1.078	1.078	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.004	0.036	8.433	0.245	0.245	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.772	-0.872	4.393	-6.870	-6.866	-0.001	-0.043	0.039	0.000
7	A	8	MET	0	-0.076	-0.040	8.704	0.385	0.385	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.013	-0.037	10.844	0.253	0.253	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.787	-0.861	11.589	-0.661	-0.661	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.036	0.005	10.521	0.202	0.202	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.039	-0.014	13.972	0.121	0.121	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.009	-0.012	16.247	0.087	0.087	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.894	-0.943	15.223	-0.573	-0.573	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.811	0.902	13.627	0.651	0.651	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.038	-0.021	19.175	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.033	0.044	20.803	0.029	0.029	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.026	-0.006	20.173	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.011	-0.039	21.285	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.811	0.877	15.775	0.636	0.636	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.930	0.978	18.993	0.235	0.235	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.784	-0.869	20.775	-0.337	-0.337	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.020	-0.006	17.300	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.969	0.987	15.938	0.451	0.451	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.977	-1.001	16.810	-0.335	-0.335	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.039	0.021	18.925	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.017	-0.001	12.292	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.835	-0.894	15.420	-0.498	-0.498	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.048	0.016	16.455	0.038	0.038	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.008	0.004	13.140	0.043	0.043	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.024	-0.030	10.060	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.825	-0.901	15.707	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.824	-0.882	18.841	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.056	-0.026	15.683	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.752	0.849	15.068	0.344	0.344	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.884	0.926	19.422	0.197	0.197	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.051	0.036	22.426	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.069	-0.039	18.456	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.949	-0.975	22.710	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.097	-0.051	24.574	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.079	-0.047	26.297	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.925	-0.954	25.757	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.083	-0.051	24.055	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.058	0.033	19.480	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.886	0.938	20.993	0.060	0.060	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.044	0.034	16.561	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.049	0.011	19.637	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.031	-0.015	20.091	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.027	-0.020	11.237	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.025	-0.007	17.034	0.040	0.040	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.016	0.002	18.103	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.034	0.012	13.588	0.024	0.024	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.827	-0.898	19.257	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.033	0.029	21.719	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.909	0.948	23.955	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.757	-0.838	25.811	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.860	0.928	24.221	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.082	0.038	28.685	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.032	0.009	30.489	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.933	0.972	24.783	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.042	0.016	31.572	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.011	-0.012	29.709	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.868	0.930	29.112	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.016	0.006	28.381	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.030	-0.029	24.348	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.915	0.973	23.242	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.069	0.032	28.213	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.041	0.017	31.916	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.945	-0.975	32.921	0.073	0.073	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.822	-0.905	32.777	0.091	0.091	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.011	0.007	30.805	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.039	-0.003	31.662	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.035	-0.032	26.362	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.057	0.027	29.227	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.018	0.016	28.758	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.868	0.924	23.716	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.914	0.930	24.876	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.063	-0.027	20.864	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.073	0.035	17.993	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.114	-0.059	18.194	0.025	0.025	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.068	0.024	13.780	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.866	0.940	17.097	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.044	0.031	15.665	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.044	0.020	17.702	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.056	0.014	19.426	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	LYS	1	1.011	1.010	20.038	0.071	0.071	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.006	0.010	13.033	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.890	0.927	16.357	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.005	0.006	18.001	0.020	0.020	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.877	0.944	14.215	0.121	0.121	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.025	-0.015	12.528	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.894	-0.942	14.819	0.186	0.186	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.025	-0.003	17.297	0.029	0.029	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.039	-0.013	11.697	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.033	0.015	12.667	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.050	-0.017	8.939	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)