FMO DATABASE

FMODB ID: 98K62

Calculation Name: 4C92-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: C

ChEMBL ID:

UniProt ID: P47017

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-494635.639645
FMO2-HF: Nuclear repulsion	462569.560857
FMO2-HF: Total energy	-32066.078788
FMO2-MP2: Total energy	-32157.72914

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-5.703	-1.767	1.64	-2.428	-3.146	-0.015

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / 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

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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	C	3	THR	0	-0.041	-0.047	2.501	-5.399	-1.684	1.640	-2.410	-2.944	-0.015
4	C	4	PRO	0	0.040	-0.009	4.151	0.460	0.681	0.000	-0.018	-0.202	0.000
5	C	5	LEU	0	0.020	0.009	6.440	0.361	0.361	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.803	-0.857	6.229	-4.357	-4.357	0.000	0.000	0.000	0.000
7	C	7	LEU	0	0.042	0.011	5.048	0.551	0.551	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.018	0.006	8.690	0.404	0.404	0.000	0.000	0.000	0.000
9	C	9	LYS	1	0.861	0.913	9.030	2.869	2.869	0.000	0.000	0.000	0.000
10	C	10	LEU	0	-0.032	-0.013	10.753	0.149	0.149	0.000	0.000	0.000	0.000
11	C	11	ASN	0	-0.056	-0.023	13.365	0.228	0.228	0.000	0.000	0.000	0.000
12	C	12	LEU	0	-0.052	-0.021	16.261	0.093	0.093	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.913	-0.964	18.449	-0.481	-0.481	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.861	-0.910	19.393	-0.450	-0.450	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.745	0.850	21.360	0.359	0.359	0.000	0.000	0.000	0.000
16	C	16	VAL	0	0.013	-0.010	17.992	-0.029	-0.029	0.000	0.000	0.000	0.000
17	C	17	TYR	0	-0.011	-0.012	19.741	0.058	0.058	0.000	0.000	0.000	0.000
18	C	18	ILE	0	0.012	0.002	19.475	-0.047	-0.047	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.968	0.997	20.479	0.314	0.314	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.021	0.033	21.696	-0.020	-0.020	0.000	0.000	0.000	0.000
21	C	21	ARG	1	0.892	0.927	21.950	0.239	0.239	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.021	-0.006	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	23	ALA	0	-0.007	-0.001	28.559	0.002	0.002	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.900	0.939	27.852	0.197	0.197	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.012	-0.004	24.775	-0.012	-0.012	0.000	0.000	0.000	0.000
26	C	26	LEU	0	-0.007	-0.005	24.756	0.014	0.014	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.017	0.008	24.317	-0.024	-0.024	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.021	-0.004	24.100	0.032	0.032	0.000	0.000	0.000	0.000
29	C	29	THR	0	-0.012	0.038	23.422	-0.027	-0.027	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.018	0.009	16.847	0.022	0.022	0.000	0.000	0.000	0.000
31	C	31	GLN	0	0.027	0.022	21.183	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	32	ALA	0	0.007	-0.003	20.055	-0.021	-0.021	0.000	0.000	0.000	0.000
33	C	33	PHE	0	0.024	-0.004	13.184	0.026	0.026	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.765	-0.858	16.923	-0.588	-0.588	0.000	0.000	0.000	0.000
35	C	35	SER	0	0.004	-0.010	14.161	-0.045	-0.045	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.088	-0.038	15.140	0.039	0.039	0.000	0.000	0.000	0.000
37	C	37	CYS	0	-0.033	-0.010	16.363	0.037	0.037	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.030	-0.023	17.720	0.084	0.084	0.000	0.000	0.000	0.000
39	C	39	ILE	0	0.005	-0.006	17.914	-0.065	-0.065	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.023	-0.001	21.514	0.056	0.056	0.000	0.000	0.000	0.000
41	C	41	LEU	0	-0.006	0.010	21.797	-0.038	-0.038	0.000	0.000	0.000	0.000
42	C	42	SER	0	0.013	-0.024	25.075	0.039	0.039	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.815	-0.894	27.512	-0.279	-0.279	0.000	0.000	0.000	0.000
44	C	44	ALA	0	-0.021	-0.005	27.831	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	45	VAL	0	0.012	-0.013	28.623	0.022	0.022	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.777	-0.855	29.072	-0.222	-0.222	0.000	0.000	0.000	0.000
47	C	47	THR	0	0.017	-0.011	29.968	0.007	0.007	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.092	-0.053	30.619	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	49	TYR	0	-0.017	-0.037	30.603	0.002	0.002	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.109	-0.065	33.692	0.008	0.008	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.020	0.017	37.017	0.002	0.002	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.048	-0.023	39.457	0.006	0.006	0.000	0.000	0.000	0.000
53	C	53	ASN	0	-0.058	-0.044	42.883	0.001	0.001	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.969	-0.988	41.169	-0.054	-0.054	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.849	-0.904	40.113	-0.083	-0.083	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.086	-0.042	33.165	-0.004	-0.004	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.004	0.000	37.389	0.001	0.001	0.000	0.000	0.000	0.000
58	C	58	GLU	-1	-0.814	-0.881	34.439	-0.143	-0.143	0.000	0.000	0.000	0.000
59	C	59	SER	0	-0.058	-0.018	35.480	0.007	0.007	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.841	-0.914	32.567	-0.209	-0.209	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.798	0.886	33.468	0.198	0.198	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.853	0.913	32.699	0.224	0.224	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.063	-0.031	31.134	0.010	0.010	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.901	-0.942	31.995	-0.232	-0.232	0.000	0.000	0.000	0.000
65	C	65	MET	0	0.019	0.017	28.768	-0.030	-0.030	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.016	-0.004	27.302	0.019	0.019	0.000	0.000	0.000	0.000
67	C	67	PHE	0	-0.001	0.010	24.814	-0.027	-0.027	0.000	0.000	0.000	0.000
68	C	68	ILE	0	0.007	-0.001	23.580	0.029	0.029	0.000	0.000	0.000	0.000
69	C	69	ARG	1	0.871	0.914	23.743	0.228	0.228	0.000	0.000	0.000	0.000
70	C	70	GLY	0	0.095	0.038	20.847	0.008	0.008	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.862	-0.900	20.916	-0.259	-0.259	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.061	-0.036	22.784	0.026	0.026	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.011	-0.010	18.206	0.018	0.018	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.097	-0.076	19.328	0.011	0.011	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.051	-0.030	16.406	-0.005	-0.005	0.000	0.000	0.000	0.000
76	C	76	ILE	0	0.056	0.022	14.784	0.031	0.031	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.030	-0.016	15.045	-0.037	-0.037	0.000	0.000	0.000	0.000
78	C	78	THR	0	0.061	0.041	16.814	-0.020	-0.020	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.022	0.008	19.232	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)