FMO DATABASE

FMODB ID: K31R3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-813202.636544
FMO2-HF: Nuclear repulsion	770464.628317
FMO2-HF: Total energy	-42738.008227
FMO2-MP2: Total energy	-42859.765239

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.
-3.442	-1.888	-0.004	-0.736	-0.813	0.004

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 : -0.004 / q_NPA : -0.004

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	-0.013	-0.012	3.802	0.059	1.542	-0.003	-0.734	-0.745	0.004
4	D	4	SER	0	-0.028	-0.025	6.340	1.048	1.048	0.000	0.000	0.000	0.000
5	D	5	ILE	0	0.014	0.017	7.973	-0.178	-0.178	0.000	0.000	0.000	0.000
6	D	6	THR	0	0.016	-0.010	10.039	0.017	0.017	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.846	-0.915	6.122	-3.777	-3.777	0.000	0.000	0.000	0.000
8	D	8	LEU	0	0.031	0.021	5.684	0.070	0.070	0.000	0.000	0.000	0.000
9	D	9	CYS	0	-0.103	-0.030	7.625	0.328	0.328	0.000	0.000	0.000	0.000
10	D	10	SER	0	-0.022	-0.021	10.240	0.172	0.172	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.919	-0.952	4.998	-1.113	-1.042	-0.001	-0.002	-0.068	0.000
12	D	12	TYR	0	-0.079	-0.027	7.608	0.275	0.275	0.000	0.000	0.000	0.000
13	D	13	HIS	0	0.043	0.031	12.566	-0.058	-0.058	0.000	0.000	0.000	0.000
14	D	14	ASN	0	-0.044	-0.044	16.296	0.018	0.018	0.000	0.000	0.000	0.000
15	D	15	THR	0	0.006	0.004	13.671	0.037	0.037	0.000	0.000	0.000	0.000
16	D	16	GLN	0	0.036	0.030	16.624	0.006	0.006	0.000	0.000	0.000	0.000
17	D	17	ILE	0	0.002	0.000	13.491	0.003	0.003	0.000	0.000	0.000	0.000
18	D	18	TYR	0	-0.039	-0.027	17.448	0.031	0.031	0.000	0.000	0.000	0.000
19	D	19	THR	0	-0.006	-0.027	19.861	-0.018	-0.018	0.000	0.000	0.000	0.000
20	D	20	ILE	0	-0.042	-0.004	20.480	0.026	0.026	0.000	0.000	0.000	0.000
21	D	21	ASN	0	0.031	0.013	21.827	0.018	0.018	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.820	-0.894	23.566	-0.118	-0.118	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.845	0.914	24.270	0.092	0.092	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.036	-0.019	22.802	0.001	0.001	0.000	0.000	0.000	0.000
25	D	25	LEU	0	-0.040	-0.007	26.649	0.005	0.005	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.059	-0.042	29.325	0.010	0.010	0.000	0.000	0.000	0.000
27	D	27	TYR	0	-0.026	-0.046	24.865	-0.007	-0.007	0.000	0.000	0.000	0.000
28	D	28	THR	0	-0.012	0.005	28.582	0.006	0.006	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.838	-0.899	27.973	0.004	0.004	0.000	0.000	0.000	0.000
30	D	30	SER	0	-0.049	-0.028	29.414	0.001	0.001	0.000	0.000	0.000	0.000
31	D	31	MET	0	0.050	0.034	29.901	0.004	0.004	0.000	0.000	0.000	0.000
32	D	32	ALA	0	-0.024	-0.009	32.071	0.004	0.004	0.000	0.000	0.000	0.000
33	D	33	GLY	0	0.075	0.033	32.869	0.002	0.002	0.000	0.000	0.000	0.000
34	D	34	LYS	1	0.866	0.922	31.551	-0.066	-0.066	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.933	0.954	29.744	-0.009	-0.009	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.840	-0.891	28.072	0.039	0.039	0.000	0.000	0.000	0.000
37	D	37	MET	0	-0.029	-0.017	25.625	0.008	0.008	0.000	0.000	0.000	0.000
38	D	38	VAL	0	0.016	-0.002	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.038	-0.024	25.080	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	40	ILE	0	0.017	0.012	21.833	0.001	0.001	0.000	0.000	0.000	0.000
41	D	41	THR	0	0.023	0.025	26.282	-0.006	-0.006	0.000	0.000	0.000	0.000
42	D	42	PHE	0	0.078	0.024	22.715	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.888	0.919	28.592	0.126	0.126	0.000	0.000	0.000	0.000
44	D	44	SER	0	-0.016	-0.007	27.442	0.007	0.007	0.000	0.000	0.000	0.000
45	D	45	GLY	0	0.024	0.019	30.684	0.001	0.001	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.052	-0.016	26.008	0.006	0.006	0.000	0.000	0.000	0.000
47	D	47	THR	0	0.011	-0.005	27.409	0.006	0.006	0.000	0.000	0.000	0.000
48	D	48	PHE	0	-0.013	-0.012	22.108	-0.007	-0.007	0.000	0.000	0.000	0.000
49	D	49	GLN	0	0.000	-0.013	23.013	0.020	0.020	0.000	0.000	0.000	0.000
50	D	50	VAL	0	-0.002	0.009	19.193	-0.010	-0.010	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.813	-0.876	21.080	0.027	0.027	0.000	0.000	0.000	0.000
52	D	52	VAL	0	0.033	0.020	22.603	0.009	0.009	0.000	0.000	0.000	0.000
53	D	53	PRO	0	-0.035	-0.015	22.061	0.005	0.005	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.014	0.000	22.849	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.030	-0.027	22.787	0.013	0.013	0.000	0.000	0.000	0.000
56	D	56	GLN	0	-0.029	-0.008	21.135	0.023	0.023	0.000	0.000	0.000	0.000
57	D	57	HIS	0	0.021	0.027	18.063	0.017	0.017	0.000	0.000	0.000	0.000
58	D	58	ILE	0	0.020	0.006	13.117	0.009	0.009	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.873	-0.956	17.799	0.271	0.271	0.000	0.000	0.000	0.000
60	D	60	SER	0	-0.035	-0.017	12.235	-0.056	-0.056	0.000	0.000	0.000	0.000
61	D	61	GLN	0	0.056	0.005	13.607	-0.024	-0.024	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.948	0.995	15.192	-0.236	-0.236	0.000	0.000	0.000	0.000
63	D	63	LYS	1	0.999	0.991	16.054	-0.326	-0.326	0.000	0.000	0.000	0.000
64	D	64	ALA	0	-0.003	0.002	12.989	-0.028	-0.028	0.000	0.000	0.000	0.000
65	D	65	ILE	0	0.019	0.024	14.756	-0.045	-0.045	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.801	-0.897	17.778	0.052	0.052	0.000	0.000	0.000	0.000
67	D	67	ARG	1	0.991	0.997	13.560	-0.130	-0.130	0.000	0.000	0.000	0.000
68	D	68	MET	0	0.008	0.029	13.986	-0.037	-0.037	0.000	0.000	0.000	0.000
69	D	69	LYS	1	0.859	0.912	17.329	-0.078	-0.078	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.833	-0.898	19.963	0.030	0.030	0.000	0.000	0.000	0.000
71	D	71	THR	0	-0.081	-0.057	16.680	-0.014	-0.014	0.000	0.000	0.000	0.000
72	D	72	LEU	0	-0.004	0.009	19.584	-0.017	-0.017	0.000	0.000	0.000	0.000
73	D	73	ARG	1	0.890	0.953	21.715	-0.015	-0.015	0.000	0.000	0.000	0.000
74	D	74	ILE	0	0.004	0.001	21.661	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	75	THR	0	-0.017	-0.020	20.736	-0.013	-0.013	0.000	0.000	0.000	0.000
76	D	76	TYR	0	-0.021	-0.013	23.169	-0.004	-0.004	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.003	0.001	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.069	-0.043	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.882	-0.910	27.525	-0.089	-0.089	0.000	0.000	0.000	0.000
80	D	80	THR	0	-0.024	-0.012	21.368	-0.014	-0.014	0.000	0.000	0.000	0.000
81	D	81	LYS	1	0.832	0.902	22.778	0.196	0.196	0.000	0.000	0.000	0.000
82	D	82	ILE	0	-0.003	-0.002	18.682	-0.017	-0.017	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.801	-0.865	16.652	-0.440	-0.440	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.815	0.892	15.420	0.534	0.534	0.000	0.000	0.000	0.000
85	D	85	LEU	0	0.017	0.007	16.330	0.011	0.011	0.000	0.000	0.000	0.000
86	D	87	VAL	0	0.001	-0.008	15.117	0.045	0.045	0.000	0.000	0.000	0.000
87	D	88	TRP	0	0.046	0.011	14.021	-0.020	-0.020	0.000	0.000	0.000	0.000
88	D	89	ASN	0	-0.038	-0.040	18.957	0.027	0.027	0.000	0.000	0.000	0.000
89	D	90	ASN	0	-0.004	0.014	21.747	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.812	0.894	21.585	0.011	0.011	0.000	0.000	0.000	0.000
91	D	92	THR	0	0.006	0.037	24.840	-0.011	-0.011	0.000	0.000	0.000	0.000
92	D	93	PRO	0	0.006	-0.021	26.315	0.010	0.010	0.000	0.000	0.000	0.000
93	D	94	ASN	0	0.063	0.029	22.079	0.020	0.020	0.000	0.000	0.000	0.000
94	D	95	SER	0	-0.040	-0.034	20.186	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	96	ILE	0	0.004	-0.004	16.351	-0.024	-0.024	0.000	0.000	0.000	0.000
96	D	97	ALA	0	-0.018	-0.003	13.536	0.036	0.036	0.000	0.000	0.000	0.000
97	D	98	ALA	0	-0.037	-0.025	10.846	0.011	0.011	0.000	0.000	0.000	0.000
98	D	99	ILE	0	0.029	0.001	12.600	0.012	0.012	0.000	0.000	0.000	0.000
99	D	100	SER	0	-0.008	-0.008	12.955	-0.033	-0.033	0.000	0.000	0.000	0.000
100	D	101	MET	0	-0.010	-0.013	14.479	0.055	0.055	0.000	0.000	0.000	0.000
101	D	102	GLU	-1	-0.839	-0.907	16.398	-0.508	-0.508	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.929	0.953	18.553	0.213	0.213	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.092	0.037	20.146	0.010	0.010	0.000	0.000	0.000	0.000
104	D	105	ALA	0	-0.066	-0.019	22.775	0.014	0.014	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.027	-0.005	24.918	0.019	0.019	0.000	0.000	0.000	0.000

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