FMO DATABASE

FMODB ID: 49J8N

Calculation Name: 1U78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U78

Chain ID: A

ChEMBL ID:

UniProt ID: P34257

Base Structure: X-ray

Registration Date: 2023-06-22

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-635859.179828
FMO2-HF: Nuclear repulsion	594647.425985
FMO2-HF: Total energy	-41211.753843
FMO2-MP2: Total energy	-41330.952428

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(A:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-22.33	-13.992	2.214	-4.582	-5.971	-0.013

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.003

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	A	4	GLY	0	0.065	0.041	2.375	-1.087	2.627	0.364	-1.918	-2.160	0.000
4	A	5	SER	0	0.020	0.016	2.657	-6.893	-4.377	1.220	-1.758	-1.979	-0.021
5	A	6	ALA	0	0.006	0.010	4.114	-0.485	-0.141	0.002	-0.068	-0.277	0.000
6	A	7	LEU	0	-0.012	0.002	4.675	0.062	0.072	-0.001	-0.007	-0.003	0.000
7	A	8	SER	0	0.022	-0.021	8.174	0.246	0.246	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.774	-0.883	10.853	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.050	0.032	14.121	0.047	0.047	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.781	-0.826	10.449	-1.139	-1.139	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.754	0.851	10.373	0.326	0.326	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.101	0.058	13.755	0.042	0.042	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.014	-0.013	16.403	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.022	-0.022	12.108	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.812	-0.878	16.589	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.008	0.002	18.849	0.024	0.024	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.013	-0.005	17.599	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.908	0.953	19.230	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.015	-0.009	21.192	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.021	-0.006	24.225	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.050	-0.017	23.931	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.039	0.032	21.259	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.034	0.012	21.511	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.055	0.000	15.767	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.011	-0.018	16.778	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.779	-0.846	18.591	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	28	MET	0	0.006	0.010	16.564	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.100	-0.073	13.373	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.888	0.916	14.923	0.161	0.161	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.865	0.913	17.702	0.225	0.225	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.025	0.022	12.435	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.004	0.012	13.759	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.793	0.870	5.958	1.695	1.695	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.016	0.014	7.306	0.189	0.189	0.000	0.000	0.000	0.000
35	A	36	ARG	1	1.013	0.991	10.202	0.208	0.208	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.010	0.025	7.085	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.007	0.008	6.006	0.036	0.036	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.081	0.048	8.411	0.093	0.093	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.882	0.928	11.723	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.028	-0.010	8.699	0.055	0.055	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.052	-0.053	10.392	0.034	0.034	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.018	-0.009	11.955	0.020	0.020	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.854	0.932	14.516	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.772	-0.863	14.335	0.338	0.338	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.002	0.009	13.542	0.045	0.045	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.019	-0.001	14.431	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.053	-0.051	13.436	0.053	0.053	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.023	0.006	6.188	0.060	0.060	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.031	-0.016	7.224	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.020	0.013	8.261	0.107	0.107	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.011	0.017	8.787	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.858	0.927	8.937	-0.489	-0.489	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.996	0.991	2.473	-13.175	-11.421	0.629	-0.831	-1.552	0.008
54	A	55	ALA	0	0.033	0.023	10.007	-0.321	-0.321	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.014	0.016	12.045	0.135	0.135	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.928	0.954	13.732	-0.329	-0.329	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.987	0.992	15.319	-0.673	-0.673	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.848	0.901	19.144	-0.249	-0.249	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.006	-0.005	21.705	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.027	0.022	23.997	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.012	-0.036	26.062	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.073	0.018	27.789	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.936	0.984	30.092	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.784	-0.863	30.449	0.147	0.147	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.791	-0.895	26.753	0.173	0.173	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.960	0.976	31.330	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.034	0.026	34.378	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.005	-0.001	32.511	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.007	0.006	32.022	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.925	0.973	36.086	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.022	0.015	38.771	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.003	-0.015	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.064	-0.041	39.015	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.053	-0.026	41.242	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.000	0.006	43.206	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	CYS	0	0.011	0.021	42.634	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.841	0.906	41.006	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.016	-0.054	39.143	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.009	-0.021	33.934	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.902	0.936	35.445	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.732	-0.819	36.653	0.037	0.037	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.044	0.034	36.122	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.795	0.894	31.296	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.005	-0.007	35.122	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.808	-0.877	37.896	0.055	0.055	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.012	-0.011	36.341	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.011	-0.011	36.047	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.024	0.024	31.440	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.032	0.003	29.440	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.009	0.004	27.332	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.063	0.031	25.899	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	LYS	1	1.030	1.001	28.710	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.929	0.948	27.027	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.005	-0.007	25.630	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.032	0.025	27.464	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.026	0.008	30.524	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.009	0.003	24.981	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.055	-0.013	28.169	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.061	0.028	29.607	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.968	0.984	28.823	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.872	0.933	23.781	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.013	-0.002	29.348	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.000	0.025	32.621	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)