FMO DATABASE

FMODB ID: 5222Z

Calculation Name: 4E5X-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E5X

Chain ID: G

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-06-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-765632.426387
FMO2-HF: Nuclear repulsion	722962.814978
FMO2-HF: Total energy	-42669.611409
FMO2-MP2: Total energy	-42789.822999

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(G:2:LYS)

Summations of interaction energy for fragment #1(G:2:LYS)

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.
10.886	12.535	-0.011	-0.829	-0.809	0.002

Interaction energy analysis for fragmet #1(G:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.009 / q_NPA : 0.990

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	G	4	VAL	0	0.041	0.006	3.605	-1.744	-0.132	-0.010	-0.825	-0.777	0.002
4	G	5	GLU	-1	-0.880	-0.913	6.362	-17.838	-17.838	0.000	0.000	0.000	0.000
5	G	6	PHE	0	-0.052	-0.042	9.358	0.771	0.771	0.000	0.000	0.000	0.000
6	G	7	LYS	1	0.864	0.938	11.796	18.475	18.475	0.000	0.000	0.000	0.000
7	G	8	GLU	-1	-0.870	-0.909	14.774	-12.805	-12.805	0.000	0.000	0.000	0.000
8	G	9	PRO	0	-0.015	-0.006	18.178	0.133	0.133	0.000	0.000	0.000	0.000
9	G	10	ALA	0	0.035	0.030	19.861	0.443	0.443	0.000	0.000	0.000	0.000
10	G	11	CYS	0	-0.058	-0.036	22.979	0.023	0.023	0.000	0.000	0.000	0.000
11	G	12	ASN	0	0.017	-0.003	25.950	0.274	0.274	0.000	0.000	0.000	0.000
12	G	13	VAL	0	-0.005	0.009	29.647	-0.088	-0.088	0.000	0.000	0.000	0.000
13	G	14	THR	0	-0.042	-0.013	32.472	0.168	0.168	0.000	0.000	0.000	0.000
14	G	15	PHE	0	0.054	-0.008	35.574	-0.078	-0.078	0.000	0.000	0.000	0.000
15	G	16	LYS	1	0.865	0.930	39.019	7.189	7.189	0.000	0.000	0.000	0.000
16	G	17	SER	0	0.030	0.027	41.741	-0.027	-0.027	0.000	0.000	0.000	0.000
17	G	18	GLU	-1	-0.853	-0.928	42.834	-7.075	-7.075	0.000	0.000	0.000	0.000
18	G	19	ALA	0	0.011	0.002	46.124	-0.017	-0.017	0.000	0.000	0.000	0.000
19	G	20	ASN	0	-0.008	0.006	49.143	0.061	0.061	0.000	0.000	0.000	0.000
20	G	21	GLU	-1	-0.734	-0.863	44.870	-6.678	-6.678	0.000	0.000	0.000	0.000
21	G	22	CYS	0	-0.048	0.002	41.195	0.008	0.008	0.000	0.000	0.000	0.000
22	G	23	THR	0	-0.054	-0.024	39.591	-0.194	-0.194	0.000	0.000	0.000	0.000
23	G	24	THR	0	-0.002	-0.012	35.724	-0.003	-0.003	0.000	0.000	0.000	0.000
24	G	25	LEU	0	-0.044	-0.032	31.683	-0.116	-0.116	0.000	0.000	0.000	0.000
25	G	26	ILE	0	0.037	0.031	27.848	-0.015	-0.015	0.000	0.000	0.000	0.000
26	G	27	LYS	1	0.967	0.981	27.365	9.177	9.177	0.000	0.000	0.000	0.000
27	G	29	THR	0	-0.041	-0.016	21.600	-0.068	-0.068	0.000	0.000	0.000	0.000
28	G	30	THR	0	0.016	-0.011	16.166	-0.311	-0.311	0.000	0.000	0.000	0.000
29	G	31	GLU	-1	-0.851	-0.915	13.876	-15.322	-15.322	0.000	0.000	0.000	0.000
30	G	32	HIS	0	-0.034	-0.017	10.295	-0.293	-0.293	0.000	0.000	0.000	0.000
31	G	33	GLU	-1	-0.831	-0.886	11.115	-21.399	-21.399	0.000	0.000	0.000	0.000
32	G	34	LYS	1	0.849	0.908	13.565	20.271	20.271	0.000	0.000	0.000	0.000
33	G	35	LEU	0	0.018	0.006	15.957	-0.761	-0.761	0.000	0.000	0.000	0.000
34	G	36	ILE	0	-0.068	-0.036	18.564	0.400	0.400	0.000	0.000	0.000	0.000
35	G	37	ILE	0	0.017	0.017	21.330	-0.184	-0.184	0.000	0.000	0.000	0.000
36	G	38	ARG	1	0.892	0.938	19.848	13.636	13.636	0.000	0.000	0.000	0.000
37	G	39	HIS	0	0.029	-0.016	26.343	0.203	0.203	0.000	0.000	0.000	0.000
38	G	40	LYS	1	0.830	0.944	29.953	8.220	8.220	0.000	0.000	0.000	0.000
39	G	41	ASP	-1	-0.812	-0.886	31.067	-9.056	-9.056	0.000	0.000	0.000	0.000
40	G	42	LYS	1	0.818	0.897	30.783	8.595	8.595	0.000	0.000	0.000	0.000
41	G	43	ILE	0	0.014	-0.017	24.686	-0.386	-0.386	0.000	0.000	0.000	0.000
42	G	44	GLY	0	0.023	0.021	25.807	0.288	0.288	0.000	0.000	0.000	0.000
43	G	45	LYS	1	0.894	0.958	19.946	13.385	13.385	0.000	0.000	0.000	0.000
44	G	46	TYR	0	0.016	0.002	22.131	-0.375	-0.375	0.000	0.000	0.000	0.000
45	G	47	ALA	0	0.037	-0.006	25.288	0.094	0.094	0.000	0.000	0.000	0.000
46	G	48	VAL	0	-0.020	0.008	28.009	-0.055	-0.055	0.000	0.000	0.000	0.000
47	G	49	TYR	0	0.020	0.012	30.522	0.048	0.048	0.000	0.000	0.000	0.000
48	G	50	ALA	0	-0.021	-0.016	34.300	-0.059	-0.059	0.000	0.000	0.000	0.000
49	G	51	ILE	0	0.057	0.045	37.047	0.041	0.041	0.000	0.000	0.000	0.000
50	G	52	TRP	0	-0.061	-0.043	37.257	0.041	0.041	0.000	0.000	0.000	0.000
51	G	53	GLN	0	-0.022	-0.030	40.458	0.145	0.145	0.000	0.000	0.000	0.000
52	G	54	PRO	0	0.006	-0.023	42.505	-0.109	-0.109	0.000	0.000	0.000	0.000
53	G	55	GLY	0	-0.039	-0.012	42.982	0.095	0.095	0.000	0.000	0.000	0.000
54	G	56	ASP	-1	-0.750	-0.855	38.494	-7.877	-7.877	0.000	0.000	0.000	0.000
55	G	57	THR	0	-0.034	-0.040	33.534	0.076	0.076	0.000	0.000	0.000	0.000
56	G	58	ASN	0	-0.020	-0.021	34.975	0.109	0.109	0.000	0.000	0.000	0.000
57	G	59	ASP	-1	-0.910	-0.937	29.706	-9.924	-9.924	0.000	0.000	0.000	0.000
58	G	60	TYR	0	0.034	0.030	26.103	0.228	0.228	0.000	0.000	0.000	0.000
59	G	61	ASN	0	-0.018	-0.004	23.185	-0.586	-0.586	0.000	0.000	0.000	0.000
60	G	62	VAL	0	0.049	0.013	20.340	0.113	0.113	0.000	0.000	0.000	0.000
61	G	63	THR	0	-0.057	-0.025	16.035	-0.110	-0.110	0.000	0.000	0.000	0.000
62	G	64	VAL	0	0.049	0.036	14.222	0.290	0.290	0.000	0.000	0.000	0.000
63	G	65	PHE	0	-0.029	-0.043	12.514	-0.709	-0.709	0.000	0.000	0.000	0.000
64	G	66	GLN	0	0.092	0.026	7.362	1.992	1.992	0.000	0.000	0.000	0.000
65	G	67	GLY	0	0.011	0.023	6.804	-3.028	-3.028	0.000	0.000	0.000	0.000
66	G	68	GLU	-1	-0.905	-0.957	6.369	-29.396	-29.396	0.000	0.000	0.000	0.000
67	G	69	ASN	0	-0.129	-0.053	4.443	0.065	0.102	-0.001	-0.004	-0.032	0.000
68	G	70	ARG	1	0.976	0.962	8.341	21.660	21.660	0.000	0.000	0.000	0.000
69	G	71	LYS	1	0.884	0.966	11.909	15.726	15.726	0.000	0.000	0.000	0.000
70	G	72	THR	0	-0.006	0.005	14.549	0.243	0.243	0.000	0.000	0.000	0.000
71	G	73	PHE	0	0.039	0.034	16.371	-0.218	-0.218	0.000	0.000	0.000	0.000
72	G	74	MET	0	0.010	-0.004	20.985	0.065	0.065	0.000	0.000	0.000	0.000
73	G	75	TYR	0	-0.033	-0.044	22.509	-0.043	-0.043	0.000	0.000	0.000	0.000
74	G	76	LYS	1	0.930	0.955	27.683	9.390	9.390	0.000	0.000	0.000	0.000
75	G	77	PHE	0	0.038	0.009	31.456	-0.109	-0.109	0.000	0.000	0.000	0.000
76	G	78	PRO	0	0.062	0.047	33.806	0.052	0.052	0.000	0.000	0.000	0.000
77	G	79	PHE	0	0.013	-0.006	33.035	0.107	0.107	0.000	0.000	0.000	0.000
78	G	80	TYR	0	-0.038	-0.032	38.466	0.128	0.128	0.000	0.000	0.000	0.000
79	G	81	GLU	-1	-0.909	-0.955	40.636	-7.242	-7.242	0.000	0.000	0.000	0.000
80	G	82	MET	0	0.032	0.024	37.847	0.143	0.143	0.000	0.000	0.000	0.000
81	G	84	ASP	-1	-0.801	-0.865	43.026	-6.152	-6.152	0.000	0.000	0.000	0.000
82	G	85	ILE	0	0.002	-0.002	42.876	0.154	0.154	0.000	0.000	0.000	0.000
83	G	86	THR	0	-0.052	-0.048	42.562	0.072	0.072	0.000	0.000	0.000	0.000
84	G	87	MET	0	-0.070	-0.008	44.986	0.040	0.040	0.000	0.000	0.000	0.000
85	G	88	TYR	0	-0.002	0.000	47.862	0.131	0.131	0.000	0.000	0.000	0.000
86	G	89	MET	0	0.012	-0.005	50.487	0.116	0.116	0.000	0.000	0.000	0.000
87	G	90	SER	0	0.024	-0.012	50.710	0.074	0.074	0.000	0.000	0.000	0.000
88	G	91	LYS	1	0.813	0.906	49.792	6.233	6.233	0.000	0.000	0.000	0.000
89	G	92	GLN	0	-0.028	0.009	53.409	0.124	0.124	0.000	0.000	0.000	0.000
90	G	93	TYR	0	-0.035	-0.023	55.966	0.090	0.090	0.000	0.000	0.000	0.000
91	G	94	LYS	1	0.876	0.939	56.026	5.280	5.280	0.000	0.000	0.000	0.000
92	G	95	LEU	0	-0.006	0.000	53.780	0.000	0.000	0.000	0.000	0.000	0.000
93	G	96	TRP	0	0.017	0.026	44.867	-0.103	-0.103	0.000	0.000	0.000	0.000
94	G	97	PRO	0	-0.015	-0.029	48.821	0.073	0.073	0.000	0.000	0.000	0.000
95	G	98	PRO	0	0.024	0.021	47.189	0.127	0.127	0.000	0.000	0.000	0.000
96	G	99	GLN	0	-0.008	-0.003	50.457	-0.024	-0.024	0.000	0.000	0.000	0.000
97	G	100	LYS	1	0.948	0.982	47.647	6.378	6.378	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:2:LYS)