FMO DATABASE

FMODB ID: RY1K8

Calculation Name: 1OAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OAZ

Chain ID: A

ChEMBL ID:

UniProt ID: P01724

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869544.713877
FMO2-HF: Nuclear repulsion	825738.530043
FMO2-HF: Total energy	-43806.183835
FMO2-MP2: Total energy	-43934.548048

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:SER)

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

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.
-2.85	-3.555	12.656	-4.886	-7.065	0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.036

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	LYS	1	0.890	0.953	3.004	-6.128	-3.272	0.175	-1.458	-1.572	0.006
4	A	4	ILE	0	-0.034	-0.009	1.803	-0.071	-1.703	4.867	-1.023	-2.213	-0.009
5	A	5	ILE	0	0.025	0.019	4.843	-0.482	-0.447	-0.001	-0.008	-0.027	0.000
6	A	6	HIS	0	-0.020	-0.011	8.634	0.088	0.088	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.001	0.004	9.817	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.019	-0.020	13.510	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.787	-0.896	16.925	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.972	-0.994	20.235	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.067	-0.020	17.288	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.006	-0.001	16.024	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.936	-1.007	18.967	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.043	-0.016	19.372	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.876	-0.927	14.258	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.021	-0.011	14.042	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.045	-0.007	16.308	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.905	0.955	20.036	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.042	0.032	16.802	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.956	-0.973	17.706	0.188	0.188	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.018	-0.012	17.697	0.036	0.036	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.055	-0.036	16.123	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.062	0.038	13.033	0.042	0.042	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.007	0.009	11.658	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.031	0.011	12.040	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.901	-0.961	9.354	0.674	0.674	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.012	-0.001	11.491	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.022	0.005	9.188	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.061	-0.011	13.014	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.927	-0.960	10.549	0.359	0.359	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.082	0.065	13.964	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.070	-0.033	14.113	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.007	-0.014	16.001	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.030	0.001	19.102	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.035	-0.022	21.086	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.908	-0.949	21.370	0.113	0.113	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-1.029	-1.013	24.898	0.056	0.056	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.061	0.045	28.674	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.930	-0.988	25.632	0.054	0.054	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.879	-0.927	27.277	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.786	0.896	28.459	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.940	0.969	23.277	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.011	-0.047	22.739	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.831	-0.896	19.876	0.115	0.115	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.100	-0.045	19.646	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.032	-0.016	18.697	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.122	0.059	17.109	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.075	-0.029	17.018	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	CYS	0	0.001	-0.022	12.675	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.958	1.000	10.865	-0.592	-0.592	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.026	-0.040	6.137	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.018	-0.034	6.133	0.571	0.571	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.057	0.027	5.407	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.013	0.024	1.644	0.754	-1.236	7.601	-2.693	-2.919	0.014
55	A	55	ILE	0	-0.038	-0.008	3.406	-0.278	-0.394	0.016	0.301	-0.201	0.000
56	A	56	LEU	0	-0.046	-0.050	6.824	-0.279	-0.279	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.819	-0.892	5.442	1.638	1.638	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.989	-1.000	4.942	3.379	3.435	-0.001	0.000	-0.054	0.000
59	A	59	ILE	0	-0.086	-0.020	8.533	-0.402	-0.402	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.009	-0.006	11.777	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.015	-0.012	9.446	0.206	0.206	0.000	0.000	0.000	0.000
62	A	69	VAL	0	-0.022	-0.011	7.160	-0.172	-0.172	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.030	0.032	7.460	0.042	0.042	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.872	0.917	4.142	-1.385	-1.299	-0.001	-0.005	-0.079	0.000
65	A	72	LEU	0	0.003	0.016	9.572	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	73	ASN	0	0.015	0.011	12.514	0.034	0.034	0.000	0.000	0.000	0.000
67	A	74	ILE	0	0.044	0.000	14.198	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	75	ASP	-1	-0.887	-0.931	17.501	0.056	0.056	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.126	-0.064	14.467	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.046	-0.015	15.673	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	78	PRO	0	0.042	0.020	19.125	0.022	0.022	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.003	0.016	21.859	0.005	0.005	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.046	-0.050	18.075	0.008	0.008	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.037	0.010	19.991	0.010	0.010	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.002	-0.011	21.511	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.900	0.966	23.401	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.015	-0.004	21.305	0.002	0.002	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.025	0.003	24.336	0.008	0.008	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.049	-0.018	19.348	0.007	0.007	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.968	0.976	22.987	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.026	0.015	22.603	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.035	0.042	15.864	0.024	0.024	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.052	-0.015	14.798	0.006	0.006	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.022	-0.051	16.549	0.006	0.006	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.058	-0.024	12.584	0.016	0.016	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.030	0.008	15.598	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.024	-0.005	16.022	0.025	0.025	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.040	-0.001	16.687	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.934	0.975	18.176	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	97	ASN	0	-0.039	-0.032	20.708	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.015	0.019	21.241	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.939	-0.972	22.374	0.114	0.114	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.017	-0.014	20.801	0.020	0.020	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.024	0.020	21.405	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.030	0.000	21.250	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.003	-0.004	19.933	0.019	0.019	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.874	0.947	16.870	-0.333	-0.333	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.047	0.011	18.393	0.025	0.025	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.018	0.016	19.902	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.016	-0.009	16.006	0.012	0.012	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.021	0.022	14.999	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.038	0.013	15.270	0.065	0.065	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.998	0.989	10.893	-0.778	-0.778	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.031	-0.017	14.597	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.049	0.022	17.757	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.013	-0.005	11.295	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.979	0.980	15.289	-0.471	-0.471	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.925	-0.956	16.684	0.245	0.245	0.000	0.000	0.000	0.000
109	A	116	PHE	0	-0.054	-0.011	16.593	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.001	-0.002	12.747	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.868	-0.962	17.507	0.382	0.382	0.000	0.000	0.000	0.000
112	A	119	ALA	0	-0.076	-0.020	20.066	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	120	ASN	0	-0.061	-0.044	20.094	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.049	0.005	15.994	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.020	0.001	20.494	-0.018	-0.018	0.000	0.000	0.000	0.000

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