FMO DATABASE

FMODB ID: MNZZZ

Calculation Name: 4U4I-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4I

Chain ID: B

ChEMBL ID:

UniProt ID: G5CS11

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1009840.67615
FMO2-HF: Nuclear repulsion	961265.361028
FMO2-HF: Total energy	-48575.315122
FMO2-MP2: Total energy	-48712.922438

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(B:8:ASP)

Summations of interaction energy for fragment #1(B:8:ASP)

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.
-6.013	-2.778	0.914	-1.541	-2.609	0.006

Interaction energy analysis for fragmet #1(B:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.969

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

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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	B	10	PHE	0	0.022	0.005	2.518	-5.518	-2.283	0.914	-1.541	-2.609	0.006
4	B	11	ASN	0	-0.062	-0.039	5.902	-2.205	-2.205	0.000	0.000	0.000	0.000
5	B	12	VAL	0	0.038	0.031	7.243	-1.404	-1.404	0.000	0.000	0.000	0.000
6	B	13	VAL	0	-0.010	0.007	10.006	-1.257	-1.257	0.000	0.000	0.000	0.000
7	B	14	THR	0	0.041	0.009	12.429	0.570	0.570	0.000	0.000	0.000	0.000
8	B	15	ALA	0	-0.031	-0.020	14.819	-0.815	-0.815	0.000	0.000	0.000	0.000
9	B	16	ILE	0	0.007	0.010	18.443	0.390	0.390	0.000	0.000	0.000	0.000
10	B	17	CYS	0	-0.043	-0.008	20.925	-0.646	-0.646	0.000	0.000	0.000	0.000
11	B	18	GLN	0	0.024	0.007	24.198	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	19	LEU	0	-0.022	-0.005	26.089	-0.269	-0.269	0.000	0.000	0.000	0.000
13	B	20	ASP	-1	-0.794	-0.881	29.442	9.638	9.638	0.000	0.000	0.000	0.000
14	B	21	LYS	1	0.872	0.961	32.300	-8.758	-8.758	0.000	0.000	0.000	0.000
15	B	22	PRO	0	-0.016	-0.028	34.544	0.197	0.197	0.000	0.000	0.000	0.000
16	B	23	HIS	0	0.034	0.004	36.023	-0.119	-0.119	0.000	0.000	0.000	0.000
17	B	24	ASP	-1	-0.820	-0.907	31.151	10.161	10.161	0.000	0.000	0.000	0.000
18	B	25	TYR	0	0.007	0.002	31.298	-0.175	-0.175	0.000	0.000	0.000	0.000
19	B	26	GLY	0	0.005	0.016	27.733	0.288	0.288	0.000	0.000	0.000	0.000
20	B	27	TYR	0	-0.033	-0.030	20.488	0.119	0.119	0.000	0.000	0.000	0.000
21	B	28	ALA	0	0.011	0.011	21.681	0.064	0.064	0.000	0.000	0.000	0.000
22	B	29	ILE	0	-0.013	-0.014	15.594	-0.327	-0.327	0.000	0.000	0.000	0.000
23	B	30	PHE	0	-0.008	-0.008	17.012	0.012	0.012	0.000	0.000	0.000	0.000
24	B	31	THR	0	0.060	0.016	10.445	-0.258	-0.258	0.000	0.000	0.000	0.000
25	B	32	GLN	0	0.018	0.006	13.126	-0.391	-0.391	0.000	0.000	0.000	0.000
26	B	33	LEU	0	0.010	0.013	7.586	1.532	1.532	0.000	0.000	0.000	0.000
27	B	34	PRO	0	-0.028	-0.022	7.530	-1.926	-1.926	0.000	0.000	0.000	0.000
28	B	35	ASP	-1	-0.882	-0.927	10.770	21.119	21.119	0.000	0.000	0.000	0.000
29	B	36	CYS	0	-0.120	-0.082	12.824	-0.249	-0.249	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.037	-0.028	13.381	1.457	1.457	0.000	0.000	0.000	0.000
31	B	38	GLU	-1	-0.870	-0.939	11.742	22.078	22.078	0.000	0.000	0.000	0.000
32	B	39	ILE	0	-0.030	-0.024	14.932	-0.333	-0.333	0.000	0.000	0.000	0.000
33	B	40	GLN	0	0.001	0.001	14.110	0.065	0.065	0.000	0.000	0.000	0.000
34	B	41	PHE	0	0.020	-0.001	18.352	-0.427	-0.427	0.000	0.000	0.000	0.000
35	B	42	HIS	1	0.866	0.940	18.631	-14.416	-14.416	0.000	0.000	0.000	0.000
36	B	43	LEU	0	0.013	0.013	23.819	-0.260	-0.260	0.000	0.000	0.000	0.000
37	B	44	LYS	1	0.906	0.955	27.332	-10.009	-10.009	0.000	0.000	0.000	0.000
38	B	45	ASN	0	-0.011	-0.016	30.584	-0.139	-0.139	0.000	0.000	0.000	0.000
39	B	46	LEU	0	0.019	0.014	30.550	-0.220	-0.220	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.013	-0.003	34.447	-0.030	-0.030	0.000	0.000	0.000	0.000
41	B	48	PRO	0	0.015	0.026	34.740	0.187	0.187	0.000	0.000	0.000	0.000
42	B	49	GLY	0	0.009	0.019	34.362	-0.249	-0.249	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.911	0.951	31.736	-9.174	-9.174	0.000	0.000	0.000	0.000
44	B	51	HIS	0	0.005	-0.004	31.707	-0.298	-0.298	0.000	0.000	0.000	0.000
45	B	52	GLY	0	0.059	0.044	30.854	0.365	0.365	0.000	0.000	0.000	0.000
46	B	53	CYS	0	-0.052	-0.005	26.361	0.007	0.007	0.000	0.000	0.000	0.000
47	B	54	HIS	1	0.844	0.908	28.465	-9.554	-9.554	0.000	0.000	0.000	0.000
48	B	55	ILE	0	0.073	0.041	24.328	-0.078	-0.078	0.000	0.000	0.000	0.000
49	B	56	HIS	0	-0.075	-0.056	28.190	-0.284	-0.284	0.000	0.000	0.000	0.000
50	B	57	LYS	1	0.964	0.986	30.311	-8.422	-8.422	0.000	0.000	0.000	0.000
51	B	58	SER	0	-0.020	0.006	31.629	0.193	0.193	0.000	0.000	0.000	0.000
52	B	59	GLY	0	0.126	0.050	31.431	0.126	0.126	0.000	0.000	0.000	0.000
53	B	60	ASP	-1	-0.880	-0.921	32.069	7.965	7.965	0.000	0.000	0.000	0.000
54	B	61	ARG	1	0.857	0.901	32.119	-9.485	-9.485	0.000	0.000	0.000	0.000
55	B	62	ARG	1	0.844	0.902	36.759	-7.710	-7.710	0.000	0.000	0.000	0.000
56	B	63	ASN	0	-0.002	0.001	40.275	-0.150	-0.150	0.000	0.000	0.000	0.000
57	B	64	GLY	0	0.043	0.023	38.735	-0.033	-0.033	0.000	0.000	0.000	0.000
58	B	65	CYS	0	-0.004	-0.015	31.099	0.145	0.145	0.000	0.000	0.000	0.000
59	B	66	THR	0	0.018	0.021	36.823	0.173	0.173	0.000	0.000	0.000	0.000
60	B	67	SER	0	0.001	0.018	38.211	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	68	MET	0	0.004	0.034	30.899	0.054	0.054	0.000	0.000	0.000	0.000
62	B	69	GLY	0	-0.019	0.004	34.703	0.156	0.156	0.000	0.000	0.000	0.000
63	B	70	PRO	0	0.008	0.010	36.155	0.067	0.067	0.000	0.000	0.000	0.000
64	B	71	HIS	0	0.034	0.007	32.646	0.217	0.217	0.000	0.000	0.000	0.000
65	B	72	PHE	0	-0.018	-0.012	26.250	-0.306	-0.306	0.000	0.000	0.000	0.000
66	B	73	ASN	0	0.023	0.021	29.952	0.128	0.128	0.000	0.000	0.000	0.000
67	B	74	PRO	0	0.014	0.030	25.327	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	75	PHE	0	0.029	-0.006	25.866	0.140	0.140	0.000	0.000	0.000	0.000
69	B	92	LEU	0	-0.028	-0.040	23.388	-0.117	-0.117	0.000	0.000	0.000	0.000
70	B	93	GLY	0	-0.009	0.021	25.314	0.267	0.267	0.000	0.000	0.000	0.000
71	B	94	ASN	0	0.007	0.017	28.014	-0.243	-0.243	0.000	0.000	0.000	0.000
72	B	95	ILE	0	0.030	0.025	25.511	0.360	0.360	0.000	0.000	0.000	0.000
73	B	96	VAL	0	-0.040	-0.043	27.706	-0.553	-0.553	0.000	0.000	0.000	0.000
74	B	97	VAL	0	-0.011	0.022	28.690	0.382	0.382	0.000	0.000	0.000	0.000
75	B	98	ASN	0	0.019	0.005	29.339	-0.533	-0.533	0.000	0.000	0.000	0.000
76	B	99	ASN	0	0.048	-0.017	32.204	-0.229	-0.229	0.000	0.000	0.000	0.000
77	B	100	ASN	0	-0.035	-0.006	31.781	-0.521	-0.521	0.000	0.000	0.000	0.000
78	B	101	GLY	0	0.029	0.030	33.672	-0.043	-0.043	0.000	0.000	0.000	0.000
79	B	102	GLU	-1	-0.977	-0.998	28.311	10.841	10.841	0.000	0.000	0.000	0.000
80	B	103	CYS	0	-0.047	-0.010	26.088	0.080	0.080	0.000	0.000	0.000	0.000
81	B	104	ASN	0	-0.016	-0.019	22.806	0.478	0.478	0.000	0.000	0.000	0.000
82	B	105	GLU	-1	-0.837	-0.910	21.653	12.681	12.681	0.000	0.000	0.000	0.000
83	B	106	ILE	0	0.021	-0.005	15.690	0.158	0.158	0.000	0.000	0.000	0.000
84	B	107	ILE	0	0.000	0.022	19.015	-0.212	-0.212	0.000	0.000	0.000	0.000
85	B	109	VAL	0	-0.028	0.002	17.261	-0.763	-0.763	0.000	0.000	0.000	0.000
86	B	110	LYS	1	0.966	0.988	17.270	-14.990	-14.990	0.000	0.000	0.000	0.000
87	B	111	TYR	0	-0.045	-0.031	17.733	0.533	0.533	0.000	0.000	0.000	0.000
88	B	112	LEU	0	0.032	0.000	19.186	-0.784	-0.784	0.000	0.000	0.000	0.000
89	B	113	PRO	0	0.004	0.051	18.706	0.780	0.780	0.000	0.000	0.000	0.000
90	B	114	LEU	0	0.046	0.004	15.764	-0.822	-0.822	0.000	0.000	0.000	0.000
91	B	115	THR	0	0.029	0.010	17.770	-0.448	-0.448	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.049	0.023	20.343	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	117	SER	0	-0.032	-0.030	22.914	-0.110	-0.110	0.000	0.000	0.000	0.000
94	B	118	ASN	0	-0.034	-0.017	23.890	-0.175	-0.175	0.000	0.000	0.000	0.000
95	B	119	GLN	0	-0.031	0.017	22.514	0.546	0.546	0.000	0.000	0.000	0.000
96	B	120	ILE	0	-0.006	-0.027	21.029	-0.667	-0.667	0.000	0.000	0.000	0.000
97	B	121	ILE	0	0.005	0.014	19.161	-0.281	-0.281	0.000	0.000	0.000	0.000
98	B	122	GLY	0	-0.047	-0.025	23.579	-0.284	-0.284	0.000	0.000	0.000	0.000
99	B	123	ARG	1	0.814	0.905	26.566	-10.891	-10.891	0.000	0.000	0.000	0.000
100	B	124	GLY	0	0.011	-0.004	27.796	0.160	0.160	0.000	0.000	0.000	0.000
101	B	125	LEU	0	-0.011	0.008	24.553	0.148	0.148	0.000	0.000	0.000	0.000
102	B	126	VAL	0	-0.036	-0.044	28.069	-0.202	-0.202	0.000	0.000	0.000	0.000
103	B	127	ILE	0	0.045	0.014	27.945	0.184	0.184	0.000	0.000	0.000	0.000
104	B	128	HIS	0	-0.034	-0.039	31.699	-0.163	-0.163	0.000	0.000	0.000	0.000
105	B	129	GLU	-1	-0.889	-0.941	34.609	7.738	7.738	0.000	0.000	0.000	0.000
106	B	130	LYS	1	0.872	0.949	37.181	-8.105	-8.105	0.000	0.000	0.000	0.000
107	B	131	GLU	-1	-0.933	-0.973	34.153	8.887	8.887	0.000	0.000	0.000	0.000
108	B	132	ASP	-1	-0.877	-0.961	31.387	9.277	9.277	0.000	0.000	0.000	0.000
109	B	150	ASP	-1	-0.923	-0.967	40.516	7.592	7.592	0.000	0.000	0.000	0.000
110	B	151	ARG	1	0.754	0.857	35.911	-8.110	-8.110	0.000	0.000	0.000	0.000
111	B	152	ILE	0	0.085	0.055	34.293	-0.061	-0.061	0.000	0.000	0.000	0.000
112	B	153	ALA	0	0.022	0.014	32.157	0.015	0.015	0.000	0.000	0.000	0.000
113	B	155	GLY	0	0.054	0.020	28.891	-0.102	-0.102	0.000	0.000	0.000	0.000
114	B	156	ILE	0	-0.048	-0.026	27.484	-0.051	-0.051	0.000	0.000	0.000	0.000
115	B	157	ILE	0	-0.010	0.007	22.133	0.278	0.278	0.000	0.000	0.000	0.000
116	B	158	ALA	0	0.028	0.016	23.303	-0.233	-0.233	0.000	0.000	0.000	0.000
117	B	159	TYR	0	0.037	0.005	18.478	0.655	0.655	0.000	0.000	0.000	0.000
118	B	160	LEU	0	-0.025	-0.001	15.592	-0.441	-0.441	0.000	0.000	0.000	0.000
119	B	161	ASN	0	-0.008	0.002	16.942	0.475	0.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ASP)