FMO DATABASE

FMODB ID: 43MNN

Calculation Name: 1B44-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B44

Chain ID: D

ChEMBL ID:

UniProt ID: P0CK94

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	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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-814844.834956
FMO2-HF: Nuclear repulsion	772106.476195
FMO2-HF: Total energy	-42738.358761
FMO2-MP2: Total energy	-42860.079809

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(D:1:ALA)

Summations of interaction energy for fragment #1(D:1: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.
-2.804	-1.208	-0.004	-0.763	-0.828	0.003

Interaction energy analysis for fragmet #1(D:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	D	3	GLN	0	-0.018	-0.013	3.845	0.185	1.649	-0.003	-0.750	-0.710	0.003
4	D	4	SER	0	-0.023	-0.019	6.557	0.909	0.909	0.000	0.000	0.000	0.000
5	D	5	ILE	0	-0.008	0.001	8.434	-0.144	-0.144	0.000	0.000	0.000	0.000
6	D	6	THR	0	0.004	-0.010	10.458	0.014	0.014	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.824	-0.903	6.519	-3.473	-3.473	0.000	0.000	0.000	0.000
8	D	8	LEU	0	0.045	0.021	5.703	0.089	0.089	0.000	0.000	0.000	0.000
9	D	9	CYS	0	-0.092	-0.030	7.594	0.296	0.296	0.000	0.000	0.000	0.000
10	D	10	SER	0	-0.025	-0.017	10.259	0.185	0.185	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.891	-0.946	4.544	-0.789	-0.657	-0.001	-0.013	-0.118	0.000
12	D	12	TYR	0	-0.110	-0.038	6.933	0.312	0.312	0.000	0.000	0.000	0.000
13	D	13	HIS	0	0.055	0.030	12.241	-0.053	-0.053	0.000	0.000	0.000	0.000
14	D	14	ASN	0	-0.042	-0.034	16.053	0.020	0.020	0.000	0.000	0.000	0.000
15	D	15	THR	0	0.019	0.007	13.461	0.039	0.039	0.000	0.000	0.000	0.000
16	D	16	GLN	0	0.042	0.037	16.504	0.008	0.008	0.000	0.000	0.000	0.000
17	D	17	ILE	0	0.007	-0.003	13.504	0.003	0.003	0.000	0.000	0.000	0.000
18	D	18	TYR	0	-0.036	-0.033	17.456	0.035	0.035	0.000	0.000	0.000	0.000
19	D	19	THR	0	0.009	-0.010	19.657	-0.020	-0.020	0.000	0.000	0.000	0.000
20	D	20	ILE	0	-0.070	-0.018	20.698	0.024	0.024	0.000	0.000	0.000	0.000
21	D	21	ASN	0	0.034	0.009	22.228	0.018	0.018	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.794	-0.884	23.968	-0.111	-0.111	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.823	0.916	24.464	0.084	0.084	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.026	-0.016	22.753	0.001	0.001	0.000	0.000	0.000	0.000
25	D	25	LEU	0	-0.024	0.000	26.629	0.005	0.005	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.058	-0.042	29.338	0.010	0.010	0.000	0.000	0.000	0.000
27	D	27	TYR	0	-0.019	-0.051	24.403	-0.008	-0.008	0.000	0.000	0.000	0.000
28	D	28	THR	0	-0.019	0.000	28.374	0.005	0.005	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.812	-0.891	27.532	0.008	0.008	0.000	0.000	0.000	0.000
30	D	30	SER	0	-0.042	-0.030	29.064	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	31	MET	0	0.034	0.010	29.644	0.005	0.005	0.000	0.000	0.000	0.000
32	D	32	ALA	0	-0.011	0.006	32.046	0.003	0.003	0.000	0.000	0.000	0.000
33	D	33	GLY	0	0.042	0.018	32.624	0.003	0.003	0.000	0.000	0.000	0.000
34	D	34	LYS	1	0.877	0.920	30.847	-0.076	-0.076	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.949	0.965	29.459	-0.018	-0.018	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.793	-0.859	27.690	0.048	0.048	0.000	0.000	0.000	0.000
37	D	37	MET	0	-0.056	-0.023	25.364	0.009	0.009	0.000	0.000	0.000	0.000
38	D	38	VAL	0	0.023	0.006	23.707	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.037	-0.021	24.964	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	40	ILE	0	0.018	0.012	22.145	0.001	0.001	0.000	0.000	0.000	0.000
41	D	41	THR	0	0.024	0.023	26.398	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	42	PHE	0	0.073	0.027	22.717	-0.005	-0.005	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.873	0.916	28.562	0.120	0.120	0.000	0.000	0.000	0.000
44	D	44	SER	0	-0.010	-0.002	27.588	0.007	0.007	0.000	0.000	0.000	0.000
45	D	45	GLY	0	0.011	0.015	30.826	0.000	0.000	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.026	-0.009	25.966	0.006	0.006	0.000	0.000	0.000	0.000
47	D	47	THR	0	0.006	-0.008	27.319	0.005	0.005	0.000	0.000	0.000	0.000
48	D	48	PHE	0	-0.026	-0.013	21.984	-0.006	-0.006	0.000	0.000	0.000	0.000
49	D	49	GLN	0	-0.033	-0.033	22.952	0.019	0.019	0.000	0.000	0.000	0.000
50	D	50	VAL	0	-0.004	0.008	19.263	-0.011	-0.011	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.764	-0.835	20.771	0.041	0.041	0.000	0.000	0.000	0.000
52	D	52	VAL	0	-0.009	-0.001	22.242	0.010	0.010	0.000	0.000	0.000	0.000
53	D	53	PRO	0	-0.025	-0.011	21.650	0.006	0.006	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.023	0.010	22.213	-0.007	-0.007	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.034	-0.028	22.409	0.017	0.017	0.000	0.000	0.000	0.000
56	D	56	GLN	0	-0.019	-0.009	20.970	0.027	0.027	0.000	0.000	0.000	0.000
57	D	57	HIS	0	0.050	0.032	17.659	0.013	0.013	0.000	0.000	0.000	0.000
58	D	58	ILE	0	0.052	0.031	12.509	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.875	-0.961	17.186	0.283	0.283	0.000	0.000	0.000	0.000
60	D	60	SER	0	-0.039	-0.021	11.981	-0.055	-0.055	0.000	0.000	0.000	0.000
61	D	61	GLN	0	0.067	0.024	12.986	-0.025	-0.025	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.867	0.952	14.844	-0.263	-0.263	0.000	0.000	0.000	0.000
63	D	63	LYS	1	0.990	0.983	15.803	-0.335	-0.335	0.000	0.000	0.000	0.000
64	D	64	ALA	0	-0.011	0.001	12.810	-0.025	-0.025	0.000	0.000	0.000	0.000
65	D	65	ILE	0	0.022	0.015	14.652	-0.045	-0.045	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.787	-0.892	17.689	0.059	0.059	0.000	0.000	0.000	0.000
67	D	67	ARG	1	0.992	0.999	13.745	-0.123	-0.123	0.000	0.000	0.000	0.000
68	D	68	MET	0	0.005	0.028	13.620	-0.041	-0.041	0.000	0.000	0.000	0.000
69	D	69	LYS	1	0.809	0.900	17.486	-0.086	-0.086	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.809	-0.893	20.206	0.028	0.028	0.000	0.000	0.000	0.000
71	D	71	THR	0	-0.077	-0.052	16.432	-0.015	-0.015	0.000	0.000	0.000	0.000
72	D	72	LEU	0	-0.002	0.013	19.414	-0.019	-0.019	0.000	0.000	0.000	0.000
73	D	73	ARG	1	0.863	0.936	21.646	-0.019	-0.019	0.000	0.000	0.000	0.000
74	D	74	ILE	0	0.005	-0.002	21.514	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	75	THR	0	-0.031	-0.026	20.774	-0.015	-0.015	0.000	0.000	0.000	0.000
76	D	76	TYR	0	-0.027	-0.016	23.238	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.006	0.000	26.611	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.068	-0.037	24.990	-0.003	-0.003	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.858	-0.912	27.541	-0.088	-0.088	0.000	0.000	0.000	0.000
80	D	80	THR	0	-0.024	-0.015	21.486	-0.014	-0.014	0.000	0.000	0.000	0.000
81	D	81	LYS	1	0.807	0.900	22.676	0.187	0.187	0.000	0.000	0.000	0.000
82	D	82	ILE	0	0.020	0.013	18.901	-0.017	-0.017	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.812	-0.875	17.002	-0.404	-0.404	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.805	0.870	15.327	0.501	0.501	0.000	0.000	0.000	0.000
85	D	85	LEU	0	0.018	0.014	16.210	0.007	0.007	0.000	0.000	0.000	0.000
86	D	87	VAL	0	-0.002	-0.007	15.049	0.045	0.045	0.000	0.000	0.000	0.000
87	D	88	TRP	0	0.027	0.005	14.192	-0.017	-0.017	0.000	0.000	0.000	0.000
88	D	89	ASN	0	0.000	-0.022	18.990	0.022	0.022	0.000	0.000	0.000	0.000
89	D	90	ASN	0	-0.018	0.010	21.834	0.003	0.003	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.797	0.876	20.933	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	92	THR	0	0.017	0.033	24.670	-0.010	-0.010	0.000	0.000	0.000	0.000
92	D	93	PRO	0	0.008	-0.007	26.313	0.009	0.009	0.000	0.000	0.000	0.000
93	D	94	ASN	0	0.058	0.036	22.141	0.020	0.020	0.000	0.000	0.000	0.000
94	D	95	SER	0	-0.047	-0.051	20.450	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	96	ILE	0	-0.017	-0.015	16.120	-0.016	-0.016	0.000	0.000	0.000	0.000
96	D	97	ALA	0	-0.013	0.000	13.056	0.037	0.037	0.000	0.000	0.000	0.000
97	D	98	ALA	0	-0.027	-0.021	10.643	0.011	0.011	0.000	0.000	0.000	0.000
98	D	99	ILE	0	0.032	0.008	12.575	0.011	0.011	0.000	0.000	0.000	0.000
99	D	100	SER	0	-0.013	-0.018	12.979	-0.056	-0.056	0.000	0.000	0.000	0.000
100	D	101	MET	0	0.009	-0.005	14.888	0.045	0.045	0.000	0.000	0.000	0.000
101	D	102	GLU	-1	-0.827	-0.893	16.597	-0.477	-0.477	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.932	0.966	18.682	0.207	0.207	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.058	0.008	20.351	0.013	0.013	0.000	0.000	0.000	0.000
104	D	105	ALA	0	-0.038	0.002	23.086	0.012	0.012	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.052	-0.017	24.785	0.018	0.018	0.000	0.000	0.000	0.000

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