FMO DATABASE

FMODB ID: 14Z5Z

Calculation Name: 3UCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UCS

Chain ID: A

ChEMBL ID:

UniProt ID: P36659

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-651638.17249
FMO2-HF: Nuclear repulsion	612648.83044
FMO2-HF: Total energy	-38989.34205
FMO2-MP2: Total energy	-39104.363856

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.
0.245	1.648	-0.019	-0.689	-0.695	0.002

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 : 0.007 / 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

Sort

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	VAL	0	-0.015	-0.009	3.854	-0.192	1.211	-0.019	-0.689	-0.695	0.002
4	A	5	THR	0	0.005	0.006	6.200	0.225	0.225	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.020	-0.010	9.513	0.000	0.000	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.001	0.005	12.043	0.058	0.058	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.043	-0.022	14.405	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.075	0.033	17.976	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.078	0.031	20.999	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.014	-0.015	23.837	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.839	-0.896	20.938	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.021	-0.013	22.015	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.061	-0.015	23.908	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.024	-0.003	26.266	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.774	0.870	19.149	0.112	0.112	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.057	-0.060	25.772	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.030	-0.004	28.437	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.035	-0.003	29.657	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.017	-0.012	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.767	-0.906	28.241	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.963	-0.960	29.839	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.754	-0.865	32.101	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.019	-0.011	26.128	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.034	-0.027	27.439	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.890	-0.948	28.757	0.029	0.029	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.000	-0.017	26.653	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.037	-0.015	23.640	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.031	-0.003	26.070	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.074	-0.040	28.761	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.026	-0.004	25.581	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.086	-0.020	25.439	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.032	-0.020	21.803	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.903	-0.958	19.155	0.158	0.158	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.052	-0.015	18.471	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.036	-0.061	11.408	0.036	0.036	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.060	-0.031	12.916	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.024	0.018	16.727	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.003	-0.013	20.049	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.024	0.008	17.892	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.909	-0.954	20.037	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.077	-0.039	20.138	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.003	-0.002	19.222	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.015	-0.010	14.988	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.037	0.019	16.961	0.032	0.032	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.708	-0.816	13.973	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.882	-0.962	15.956	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.086	-0.062	16.699	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.061	0.021	18.840	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.013	0.010	20.759	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.057	-0.023	21.428	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.031	-0.010	21.508	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.049	0.022	24.885	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.017	0.009	25.768	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.738	0.840	27.749	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.035	0.019	29.199	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.043	0.022	30.901	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.881	0.947	28.775	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.037	0.019	33.793	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.902	0.959	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.031	-0.018	36.815	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-1.012	-0.994	37.809	0.011	0.011	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.070	-0.057	38.802	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.959	-0.966	40.573	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.077	-0.029	38.481	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.857	-0.934	38.330	0.020	0.020	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.018	-0.017	32.817	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.040	0.021	34.057	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.006	0.009	35.495	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.017	-0.006	32.460	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.049	0.021	31.137	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.008	-0.004	32.193	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.019	0.007	34.728	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.001	-0.004	29.707	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.007	0.007	30.512	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.026	-0.017	31.797	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.008	0.002	33.718	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.823	-0.872	28.555	0.053	0.053	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.774	-0.858	31.147	0.064	0.064	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.027	-0.016	33.281	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.033	0.016	31.636	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.708	0.805	30.397	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.027	0.019	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.024	-0.011	35.824	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.921	0.957	29.003	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.870	-0.917	34.320	0.056	0.056	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.025	0.018	35.769	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.912	0.943	36.845	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.013	0.009	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.026	-0.018	37.207	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.013	0.008	40.278	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.003	-0.011	36.527	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.913	0.960	34.785	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.023	0.024	41.649	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.014	0.006	44.023	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.937	0.968	38.128	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.034	-0.017	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.003	-0.010	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.039	0.001	46.962	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.054	-0.015	44.053	0.001	0.001	0.000	0.000	0.000	0.000

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