FMO DATABASE

FMODB ID: 177NZ

Calculation Name: 4I88-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I88

Chain ID: F

ChEMBL ID:

UniProt ID: Q57733

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:

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-801754.563556
FMO2-HF: Nuclear repulsion	758084.117962
FMO2-HF: Total energy	-43670.445593
FMO2-MP2: Total energy	-43799.426103

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(F:34:GLY)

Summations of interaction energy for fragment #1(F:34:GLY)

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.
0.874	-1.585	13.575	-7.191	-3.927	0

Interaction energy analysis for fragmet #1(F:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.046

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	F	36	GLN	0	-0.039	-0.001	3.629	1.797	4.104	0.063	-0.957	-1.414	0.001
4	F	37	ILE	0	0.051	0.029	5.784	-0.343	-0.343	0.000	0.000	0.000	0.000
5	F	38	SER	0	-0.018	-0.024	9.348	0.143	0.143	0.000	0.000	0.000	0.000
6	F	39	GLY	0	0.002	0.002	12.014	-0.014	-0.014	0.000	0.000	0.000	0.000
7	F	40	LYS	1	0.951	0.983	15.470	-0.350	-0.350	0.000	0.000	0.000	0.000
8	F	41	GLY	0	0.144	0.086	19.119	-0.014	-0.014	0.000	0.000	0.000	0.000
9	F	42	PHE	0	-0.013	-0.001	19.233	0.020	0.020	0.000	0.000	0.000	0.000
10	F	43	MET	0	0.011	0.000	17.430	-0.002	-0.002	0.000	0.000	0.000	0.000
11	F	44	PRO	0	-0.046	-0.012	17.055	0.016	0.016	0.000	0.000	0.000	0.000
12	F	45	ILE	0	0.047	0.031	11.980	-0.005	-0.005	0.000	0.000	0.000	0.000
13	F	46	SER	0	-0.058	-0.029	14.369	-0.034	-0.034	0.000	0.000	0.000	0.000
14	F	47	ILE	0	0.007	-0.004	9.024	0.035	0.035	0.000	0.000	0.000	0.000
15	F	48	ILE	0	-0.013	-0.008	12.686	-0.058	-0.058	0.000	0.000	0.000	0.000
16	F	49	GLU	-1	-0.898	-0.947	9.883	-0.988	-0.988	0.000	0.000	0.000	0.000
17	F	50	GLY	0	0.008	0.013	13.209	0.039	0.039	0.000	0.000	0.000	0.000
18	F	51	ASP	-1	-0.917	-0.974	14.509	-0.365	-0.365	0.000	0.000	0.000	0.000
19	F	52	GLN	0	0.002	-0.027	15.460	-0.016	-0.016	0.000	0.000	0.000	0.000
20	F	53	HIS	0	-0.029	-0.011	15.293	0.035	0.035	0.000	0.000	0.000	0.000
21	F	54	ILE	0	0.045	0.023	9.436	-0.071	-0.071	0.000	0.000	0.000	0.000
22	F	55	LYS	1	0.965	0.992	13.528	0.235	0.235	0.000	0.000	0.000	0.000
23	F	56	VAL	0	0.014	0.015	11.884	-0.063	-0.063	0.000	0.000	0.000	0.000
24	F	57	ILE	0	-0.033	-0.027	14.609	0.031	0.031	0.000	0.000	0.000	0.000
25	F	58	ALA	0	0.031	0.012	16.507	0.003	0.003	0.000	0.000	0.000	0.000
26	F	59	TRP	0	-0.017	0.000	18.526	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	60	LEU	0	0.007	-0.006	20.566	0.020	0.020	0.000	0.000	0.000	0.000
28	F	61	PRO	0	0.062	0.036	23.648	-0.003	-0.003	0.000	0.000	0.000	0.000
29	F	62	GLY	0	0.019	-0.011	27.177	0.009	0.009	0.000	0.000	0.000	0.000
30	F	63	VAL	0	-0.008	0.003	25.049	0.005	0.005	0.000	0.000	0.000	0.000
31	F	64	ASN	0	0.000	0.014	27.984	-0.014	-0.014	0.000	0.000	0.000	0.000
32	F	65	LYS	1	0.952	0.973	27.107	-0.014	-0.014	0.000	0.000	0.000	0.000
33	F	66	GLU	-1	-0.922	-0.978	27.010	0.049	0.049	0.000	0.000	0.000	0.000
34	F	67	ASP	-1	-0.907	-0.941	27.648	0.078	0.078	0.000	0.000	0.000	0.000
35	F	68	ILE	0	-0.070	-0.038	21.623	0.013	0.013	0.000	0.000	0.000	0.000
36	F	69	ILE	0	-0.034	-0.018	20.915	-0.006	-0.006	0.000	0.000	0.000	0.000
37	F	70	LEU	0	-0.014	-0.014	16.887	0.016	0.016	0.000	0.000	0.000	0.000
38	F	71	ASN	0	-0.027	-0.005	16.743	-0.038	-0.038	0.000	0.000	0.000	0.000
39	F	72	ALA	0	0.023	0.001	13.227	0.030	0.030	0.000	0.000	0.000	0.000
40	F	73	VAL	0	0.045	0.026	12.640	-0.029	-0.029	0.000	0.000	0.000	0.000
41	F	74	GLY	0	0.045	0.030	11.197	0.082	0.082	0.000	0.000	0.000	0.000
42	F	75	ASP	-1	-0.800	-0.891	5.141	1.089	1.181	-0.001	-0.003	-0.088	0.000
43	F	76	THR	0	-0.064	-0.009	6.967	0.059	0.059	0.000	0.000	0.000	0.000
44	F	77	LEU	0	-0.002	-0.010	8.958	-0.113	-0.113	0.000	0.000	0.000	0.000
45	F	78	GLU	-1	-0.921	-0.963	11.495	0.422	0.422	0.000	0.000	0.000	0.000
46	F	79	ILE	0	-0.003	-0.012	14.195	-0.060	-0.060	0.000	0.000	0.000	0.000
47	F	80	ARG	1	0.926	0.948	16.965	-0.182	-0.182	0.000	0.000	0.000	0.000
48	F	81	ALA	0	0.015	0.004	20.060	-0.021	-0.021	0.000	0.000	0.000	0.000
49	F	82	LYS	1	0.964	0.994	23.080	-0.092	-0.092	0.000	0.000	0.000	0.000
50	F	83	ARG	1	0.888	0.945	24.379	-0.096	-0.096	0.000	0.000	0.000	0.000
51	F	84	SER	0	-0.020	-0.004	28.615	0.004	0.004	0.000	0.000	0.000	0.000
52	F	85	PRO	0	0.029	0.020	32.165	-0.003	-0.003	0.000	0.000	0.000	0.000
53	F	86	LEU	0	-0.010	-0.014	33.767	-0.005	-0.005	0.000	0.000	0.000	0.000
54	F	87	MET	0	-0.020	-0.006	36.318	0.002	0.002	0.000	0.000	0.000	0.000
55	F	88	ILE	0	-0.011	0.012	39.496	-0.003	-0.003	0.000	0.000	0.000	0.000
56	F	89	THR	0	-0.023	-0.018	42.563	0.001	0.001	0.000	0.000	0.000	0.000
57	F	90	GLU	-1	-0.896	-0.962	46.151	0.034	0.034	0.000	0.000	0.000	0.000
58	F	91	SER	0	-0.061	-0.016	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
59	F	92	GLU	-1	-0.936	-0.974	44.654	0.030	0.030	0.000	0.000	0.000	0.000
60	F	93	ARG	1	0.948	0.962	44.441	-0.026	-0.026	0.000	0.000	0.000	0.000
61	F	94	ILE	0	0.030	0.016	37.824	-0.003	-0.003	0.000	0.000	0.000	0.000
62	F	95	ILE	0	-0.043	-0.019	41.545	0.001	0.001	0.000	0.000	0.000	0.000
63	F	96	TYR	0	-0.087	-0.081	35.969	0.000	0.000	0.000	0.000	0.000	0.000
64	F	97	SER	0	-0.008	-0.007	34.424	-0.002	-0.002	0.000	0.000	0.000	0.000
65	F	98	GLU	-1	-0.862	-0.893	31.560	0.029	0.029	0.000	0.000	0.000	0.000
66	F	99	ILE	0	-0.065	-0.023	30.218	0.003	0.003	0.000	0.000	0.000	0.000
67	F	100	PRO	0	-0.019	-0.010	26.123	0.002	0.002	0.000	0.000	0.000	0.000
68	F	101	GLU	-1	-0.928	-0.970	28.677	0.073	0.073	0.000	0.000	0.000	0.000
69	F	102	GLU	-1	-0.955	-0.972	24.169	0.134	0.134	0.000	0.000	0.000	0.000
70	F	103	GLU	-1	-0.821	-0.931	27.336	0.090	0.090	0.000	0.000	0.000	0.000
71	F	104	GLU	-1	-0.995	-0.974	23.144	0.154	0.154	0.000	0.000	0.000	0.000
72	F	105	ILE	0	-0.023	-0.020	20.274	0.012	0.012	0.000	0.000	0.000	0.000
73	F	106	TYR	0	-0.009	-0.021	15.997	0.019	0.019	0.000	0.000	0.000	0.000
74	F	107	ARG	1	0.804	0.897	13.357	-0.221	-0.221	0.000	0.000	0.000	0.000
75	F	108	THR	0	0.028	0.024	9.699	-0.063	-0.063	0.000	0.000	0.000	0.000
76	F	109	ILE	0	-0.004	-0.014	7.886	0.146	0.146	0.000	0.000	0.000	0.000
77	F	110	LYS	1	0.836	0.952	1.919	-1.443	-6.528	13.516	-6.169	-2.262	-0.001
78	F	111	LEU	0	-0.026	-0.030	4.406	-0.746	-0.797	-0.001	-0.032	0.084	0.000
79	F	112	PRO	0	-0.001	-0.005	4.181	-0.168	0.068	-0.001	-0.029	-0.207	0.000
80	F	113	ALA	0	-0.020	-0.017	5.219	0.208	0.250	-0.001	-0.001	-0.040	0.000
81	F	114	THR	0	-0.004	0.001	8.160	0.097	0.097	0.000	0.000	0.000	0.000
82	F	115	VAL	0	-0.035	-0.030	10.305	-0.085	-0.085	0.000	0.000	0.000	0.000
83	F	116	LYS	1	0.927	0.981	13.147	0.107	0.107	0.000	0.000	0.000	0.000
84	F	117	GLU	-1	-0.870	-0.944	15.173	0.069	0.069	0.000	0.000	0.000	0.000
85	F	118	GLU	-1	-0.883	-0.942	17.314	0.005	0.005	0.000	0.000	0.000	0.000
86	F	119	ASN	0	-0.072	-0.031	19.968	0.000	0.000	0.000	0.000	0.000	0.000
87	F	120	ALA	0	-0.055	-0.022	17.552	-0.017	-0.017	0.000	0.000	0.000	0.000
88	F	121	SER	0	-0.021	0.006	19.445	0.009	0.009	0.000	0.000	0.000	0.000
89	F	122	ALA	0	0.026	-0.018	20.234	-0.005	-0.005	0.000	0.000	0.000	0.000
90	F	123	LYS	1	0.911	0.972	22.158	0.035	0.035	0.000	0.000	0.000	0.000
91	F	124	PHE	0	0.001	-0.013	23.413	0.001	0.001	0.000	0.000	0.000	0.000
92	F	125	GLU	-1	-0.921	-0.953	25.675	-0.025	-0.025	0.000	0.000	0.000	0.000
93	F	126	ASN	0	0.001	-0.002	27.386	0.001	0.001	0.000	0.000	0.000	0.000
94	F	127	GLY	0	0.011	0.015	26.970	-0.002	-0.002	0.000	0.000	0.000	0.000
95	F	128	VAL	0	-0.008	0.000	21.982	0.007	0.007	0.000	0.000	0.000	0.000
96	F	129	LEU	0	0.005	0.021	18.694	-0.005	-0.005	0.000	0.000	0.000	0.000
97	F	130	SER	0	-0.035	-0.050	19.280	-0.017	-0.017	0.000	0.000	0.000	0.000
98	F	131	VAL	0	0.025	0.022	16.229	0.007	0.007	0.000	0.000	0.000	0.000
99	F	132	ILE	0	-0.053	-0.027	16.826	-0.035	-0.035	0.000	0.000	0.000	0.000
100	F	133	LEU	0	0.039	0.017	12.357	0.028	0.028	0.000	0.000	0.000	0.000
101	F	134	PRO	0	0.025	0.008	15.025	-0.053	-0.053	0.000	0.000	0.000	0.000
102	F	135	LYS	1	0.878	0.961	11.360	0.546	0.546	0.000	0.000	0.000	0.000
103	F	136	ALA	0	0.012	0.005	13.865	0.027	0.027	0.000	0.000	0.000	0.000
104	F	137	GLU	-1	-0.876	-0.961	14.961	-0.171	-0.171	0.000	0.000	0.000	0.000
105	F	138	SER	0	-0.099	-0.041	13.975	-0.018	-0.018	0.000	0.000	0.000	0.000
106	F	139	SER	0	0.023	0.001	10.359	-0.044	-0.044	0.000	0.000	0.000	0.000
107	F	140	ILE	0	-0.063	-0.001	12.248	-0.091	-0.091	0.000	0.000	0.000	0.000
108	F	141	LYS	1	0.928	0.955	10.127	0.792	0.792	0.000	0.000	0.000	0.000
109	F	142	LYS	1	0.953	0.979	15.404	0.222	0.222	0.000	0.000	0.000	0.000
110	F	143	GLY	0	0.023	0.015	18.825	-0.018	-0.018	0.000	0.000	0.000	0.000
111	F	144	ILE	0	0.020	0.008	18.991	0.012	0.012	0.000	0.000	0.000	0.000
112	F	145	ASN	0	-0.035	-0.016	22.454	-0.005	-0.005	0.000	0.000	0.000	0.000
113	F	146	ILE	0	0.008	0.000	24.120	0.000	0.000	0.000	0.000	0.000	0.000
114	F	147	GLH	0	0.011	0.018	27.102	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:34:GLY)