FMO DATABASE

FMODB ID: GN981

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

Total energy (hartree)

FMO2-HF: Electronic energy	-653530.623057
FMO2-HF: Nuclear repulsion	614541.171107
FMO2-HF: Total energy	-38989.45195
FMO2-MP2: Total energy	-39104.431806

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.
0.231	1.583	-0.009	-0.594	-0.749	0.001

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 : 0.018 / q_NPA : -0.009

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	-0.014	-0.007	3.885	-0.212	1.140	-0.009	-0.594	-0.749	0.001
4	A	5	THR	0	0.008	0.008	5.685	0.410	0.410	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.038	-0.018	9.015	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.004	0.002	11.831	0.068	0.068	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.032	-0.016	14.095	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.067	0.025	17.661	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.066	0.027	20.736	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.010	-0.015	23.551	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.831	-0.893	20.586	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.019	-0.004	21.776	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.060	-0.010	23.437	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.029	-0.011	25.775	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.753	0.843	19.036	0.142	0.142	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.056	-0.056	25.341	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.030	0.000	28.065	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.023	0.002	29.206	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.022	-0.017	29.741	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.781	-0.907	27.832	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.959	-0.957	29.433	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.735	-0.845	31.715	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.009	-0.007	25.679	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.028	-0.022	27.077	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.909	-0.954	28.615	0.016	0.016	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.009	-0.025	26.197	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.032	-0.013	23.342	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.031	-0.009	25.802	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.058	-0.031	28.670	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.021	-0.002	24.961	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.080	-0.016	24.779	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.046	-0.025	21.395	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.901	-0.952	18.813	0.128	0.128	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.044	-0.015	18.401	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.034	-0.055	11.597	0.022	0.022	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.047	-0.027	13.108	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.012	0.015	16.674	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.009	-0.011	19.862	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.006	0.015	18.190	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.914	-0.958	20.326	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.079	-0.052	20.235	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.007	0.001	19.311	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.005	-0.001	14.952	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.025	0.011	16.781	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.713	-0.823	13.893	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.823	-0.924	15.958	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.090	-0.049	16.417	0.021	0.021	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.059	0.028	18.602	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.019	0.015	20.488	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.062	-0.040	21.080	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.033	-0.015	21.176	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.043	0.026	24.574	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.014	-0.012	25.388	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.709	0.822	27.308	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.042	0.020	28.762	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.029	0.012	30.504	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.880	0.947	28.195	0.008	0.008	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.050	0.024	33.337	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.875	0.940	34.812	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.017	-0.021	36.542	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-1.018	-0.993	37.156	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.072	-0.047	38.225	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.954	-0.975	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.059	-0.015	38.213	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.848	-0.923	37.919	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.002	-0.013	32.264	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.047	0.014	33.424	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.006	0.006	35.003	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.023	-0.011	32.058	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.043	0.016	30.778	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.017	0.000	31.862	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.015	0.005	34.504	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.007	-0.012	29.036	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.007	-0.004	30.443	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.033	-0.022	31.634	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.003	0.008	33.547	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.798	-0.855	28.578	0.052	0.052	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.790	-0.872	31.188	0.068	0.068	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.026	-0.009	33.266	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.039	0.017	31.672	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.692	0.796	30.347	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.035	0.018	32.455	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.035	-0.016	35.522	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.915	0.959	29.446	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.850	-0.895	34.131	0.061	0.061	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.037	0.018	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.906	0.942	36.486	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.013	0.008	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.027	-0.013	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.017	0.005	40.170	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.007	-0.001	36.166	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.909	0.961	34.610	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.014	0.010	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.009	0.001	43.684	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.946	0.973	38.425	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.039	-0.014	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.004	-0.010	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.007	0.020	46.601	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.066	-0.030	43.947	0.002	0.002	0.000	0.000	0.000	0.000

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