FMO DATABASE

FMODB ID: 3QV7L

Calculation Name: 3U1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U1C

Chain ID: A

ChEMBL ID:

UniProt ID: P04268

Base Structure: X-ray

Registration Date: 2023-06-19

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-484485.218491
FMO2-HF: Nuclear repulsion	443512.160415
FMO2-HF: Total energy	-40973.058076
FMO2-MP2: Total energy	-41091.71572

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:ALA)

Summations of interaction energy for fragment #1(A:-2: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.
-2.932	0.442	3.054	-2.914	-3.515	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.017

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	0	HIS	0	0.050	0.012	3.811	-1.487	-0.256	-0.016	-0.705	-0.510	0.004
4	A	1	MET	0	0.030	0.001	6.721	0.076	0.076	0.000	0.000	0.000	0.000
5	A	2	ASP	-1	-0.827	-0.906	2.383	-1.225	0.465	3.063	-2.115	-2.639	-0.023
6	A	3	ALA	0	-0.029	-0.017	4.230	0.248	0.426	0.000	-0.026	-0.152	0.000
7	A	4	ILE	0	-0.004	-0.010	5.155	0.065	0.107	-0.001	-0.001	-0.040	0.000
8	A	5	LYS	1	0.960	0.978	7.111	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.959	0.976	3.360	-0.815	-0.582	0.008	-0.067	-0.174	0.000
10	A	7	LYS	1	0.964	0.977	7.989	0.303	0.303	0.000	0.000	0.000	0.000
11	A	8	MET	0	-0.004	0.008	10.808	0.009	0.009	0.000	0.000	0.000	0.000
12	A	9	GLN	0	-0.018	-0.019	9.346	0.020	0.020	0.000	0.000	0.000	0.000
13	A	10	MET	0	-0.002	0.004	11.757	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	11	LEU	0	0.047	0.030	14.273	0.002	0.002	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.735	0.863	16.007	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.052	0.027	16.766	0.005	0.005	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.874	-0.925	18.616	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.894	0.939	20.394	0.019	0.019	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.784	-0.884	19.958	0.002	0.002	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.020	0.016	22.082	0.001	0.001	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.089	-0.051	24.766	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.019	-0.021	25.184	0.001	0.001	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.827	-0.898	26.869	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.897	0.934	25.640	0.036	0.036	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.036	-0.008	30.729	0.000	0.000	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.926	-0.964	30.899	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.088	-0.044	33.508	0.001	0.001	0.000	0.000	0.000	0.000
28	A	25	ALA	0	0.022	0.017	35.239	0.001	0.001	0.000	0.000	0.000	0.000
29	A	26	GLU	-1	-0.834	-0.912	36.424	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	27	ALA	0	-0.007	0.002	37.869	0.001	0.001	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.876	-0.942	38.872	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	29	LYS	1	0.763	0.874	40.113	0.011	0.011	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.828	0.892	42.734	0.006	0.006	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.018	0.014	43.913	0.001	0.001	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.010	0.001	45.494	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	GLU	-1	-0.881	-0.921	46.342	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.854	-0.928	48.031	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.955	0.983	49.912	0.009	0.009	0.000	0.000	0.000	0.000
39	A	36	SER	0	-0.059	-0.047	50.876	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	LYS	1	0.879	0.939	52.413	0.007	0.007	0.000	0.000	0.000	0.000
41	A	38	GLN	0	-0.025	-0.005	54.201	0.000	0.000	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.029	-0.017	54.631	0.000	0.000	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.897	-0.940	55.764	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.878	-0.944	59.251	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	42	ASP	-1	-0.939	-0.968	59.558	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.007	-0.021	61.597	0.000	0.000	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.011	0.034	63.616	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	GLN	0	-0.004	-0.006	64.633	0.000	0.000	0.000	0.000	0.000	0.000
49	A	46	LEU	0	0.003	-0.012	65.567	0.000	0.000	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.893	-0.942	67.393	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.817	0.907	68.831	0.004	0.004	0.000	0.000	0.000	0.000
52	A	49	GLN	0	-0.019	-0.007	70.916	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.005	-0.005	70.830	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.831	0.880	73.870	0.004	0.004	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.000	0.014	75.629	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.060	-0.039	75.821	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.856	-0.919	77.310	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.773	-0.843	79.924	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.049	-0.032	81.369	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	ARG	1	0.717	0.828	80.619	0.005	0.005	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.793	-0.892	83.699	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	59	GLN	0	-0.030	0.001	85.914	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.009	-0.014	86.790	0.000	0.000	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.028	-0.007	86.870	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.895	-0.940	90.143	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.871	-0.927	91.800	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.056	-0.016	92.165	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	HIS	1	0.882	0.920	91.743	0.004	0.004	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.867	0.923	94.760	0.003	0.003	0.000	0.000	0.000	0.000
70	A	67	SER	0	-0.016	0.004	97.554	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.909	-0.946	96.330	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.893	-0.946	100.135	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.087	-0.059	101.926	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	LEU	0	-0.035	-0.004	102.993	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	LEU	0	0.055	0.035	104.486	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	PHE	0	0.007	-0.007	104.674	0.000	0.000	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.056	-0.019	107.743	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.904	-0.967	107.480	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.899	-0.934	110.610	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	77	ASN	0	-0.029	-0.040	111.609	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ALA	0	-0.009	0.012	113.243	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.047	0.022	114.899	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.797	0.893	114.315	0.002	0.002	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.054	0.025	118.156	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.942	-0.960	118.494	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.038	-0.019	120.944	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	GLU	-1	-0.952	-0.983	121.246	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	VAL	0	0.019	0.002	123.298	0.000	0.000	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.011	0.017	125.272	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	SER	0	-0.081	-0.052	127.018	0.000	0.000	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.020	-0.020	127.243	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.012	-0.015	128.195	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.950	0.994	127.956	0.002	0.002	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.947	0.967	131.016	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	ILE	0	-0.007	0.006	132.475	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	GLN	0	-0.083	-0.048	135.657	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.023	-0.014	136.851	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.019	-0.014	138.700	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	GLU	-1	-1.032	-1.006	140.098	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	97	GLU	-1	-0.884	-0.926	140.835	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-1.062	-1.019	142.638	-0.002	-0.002	0.000	0.000	0.000	0.000

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