FMO DATABASE

FMODB ID: QV27Y

Calculation Name: 4K12-B-Xray372

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: B

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

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	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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-556056.887505
FMO2-HF: Nuclear repulsion	522398.454162
FMO2-HF: Total energy	-33658.433342
FMO2-MP2: Total energy	-33755.863982

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:1:MET)

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

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.
-11.126	-3.697	7.944	-3.658	-11.713	-0.029

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.022

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	3	SER	0	0.003	0.001	3.609	-1.748	-0.087	-0.006	-0.715	-0.940	0.002
4	B	4	GLU	-1	-0.782	-0.876	2.741	-1.557	-0.221	0.299	-0.404	-1.231	0.001
5	B	5	ARG	1	0.869	0.916	2.788	0.126	2.026	0.233	-0.550	-1.582	-0.002
6	B	6	ASP	-1	-0.905	-0.950	5.564	0.244	0.244	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.740	0.842	6.929	0.511	0.511	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.038	0.006	8.116	0.017	0.017	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.883	0.922	9.543	-0.074	-0.074	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.929	0.974	11.475	-0.051	-0.051	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.909	-0.947	12.904	0.081	0.081	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.009	0.002	13.466	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.838	-0.912	15.403	0.059	0.059	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.884	-0.947	17.419	0.049	0.049	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.052	-0.054	18.651	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.023	0.004	19.772	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.792	0.881	18.662	-0.074	-0.074	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.844	0.931	23.169	-0.051	-0.051	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.012	0.009	24.353	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.008	0.015	25.432	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.025	0.008	27.364	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.851	-0.927	28.414	0.035	0.035	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.074	-0.052	29.755	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	24	TYR	0	-0.032	-0.024	30.471	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.033	-0.009	33.367	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.921	0.977	31.901	-0.035	-0.035	0.000	0.000	0.000	0.000
27	B	27	SER	0	0.005	0.025	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.043	0.009	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.956	0.958	41.541	-0.018	-0.018	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.958	0.982	44.078	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.850	0.916	34.466	-0.030	-0.030	0.000	0.000	0.000	0.000
32	B	32	HIS	0	0.038	0.015	37.087	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.025	0.008	37.308	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.034	0.026	35.333	0.002	0.002	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.024	-0.023	33.670	0.003	0.003	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.027	0.010	32.541	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.014	0.008	31.974	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.029	0.022	28.760	0.003	0.003	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.022	0.001	28.038	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ASN	0	-0.056	-0.032	27.013	0.005	0.005	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.842	-0.923	26.335	0.062	0.062	0.000	0.000	0.000	0.000
42	B	42	LEU	0	0.013	0.000	24.133	0.008	0.008	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.018	-0.016	22.431	0.012	0.012	0.000	0.000	0.000	0.000
44	B	44	ASN	0	-0.022	0.005	21.735	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.030	0.017	19.956	0.008	0.008	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.887	0.941	17.860	-0.064	-0.064	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.003	-0.014	16.848	0.015	0.015	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.886	-0.923	16.570	0.150	0.150	0.000	0.000	0.000	0.000
49	B	49	TYR	0	-0.033	-0.070	13.673	0.004	0.004	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.034	-0.008	12.460	0.053	0.053	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.016	-0.013	11.523	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.817	0.908	11.599	-0.215	-0.215	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.011	-0.005	7.664	0.115	0.115	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.055	-0.032	6.684	0.086	0.086	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.908	-0.955	6.558	-0.149	-0.149	0.000	0.000	0.000	0.000
56	B	56	SER	0	-0.113	-0.056	5.805	0.377	0.377	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.024	-0.026	3.713	-0.819	-0.290	0.022	-0.140	-0.410	0.000
58	B	58	SER	0	0.029	0.002	2.312	-1.844	-1.197	3.243	-1.608	-2.282	-0.006
59	B	59	GLU	-1	-0.863	-0.946	2.054	-5.388	-4.757	3.964	-0.068	-4.526	-0.024
60	B	60	SER	0	-0.020	-0.008	3.874	-0.398	-0.212	0.008	-0.050	-0.145	0.000
61	B	61	GLU	-1	-0.836	-0.882	6.121	1.244	1.244	0.000	0.000	0.000	0.000
62	B	62	LEU	0	0.034	0.015	3.795	-0.995	-0.456	0.181	-0.123	-0.597	0.000
63	B	63	GLN	0	-0.016	-0.017	7.262	-0.358	-0.358	0.000	0.000	0.000	0.000
64	B	64	ILE	0	0.010	0.003	9.914	-0.121	-0.121	0.000	0.000	0.000	0.000
65	B	65	LEU	0	0.007	0.008	8.609	-0.111	-0.111	0.000	0.000	0.000	0.000
66	B	66	MET	0	-0.014	0.011	9.568	-0.124	-0.124	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.056	-0.015	13.083	-0.066	-0.066	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.836	-0.891	15.182	0.208	0.208	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.004	0.013	15.368	-0.039	-0.039	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.905	0.945	17.108	-0.101	-0.101	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.024	-0.005	19.099	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.907	0.922	20.368	-0.105	-0.105	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.001	0.000	20.767	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.777	-0.859	23.100	0.056	0.056	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.801	-0.882	24.780	0.063	0.063	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.001	0.034	25.966	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.012	-0.013	27.399	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	78	SER	0	-0.119	-0.076	29.139	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.838	0.911	27.862	-0.061	-0.061	0.000	0.000	0.000	0.000
80	B	80	PHE	0	0.024	0.029	31.892	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.833	-0.888	35.502	0.024	0.024	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.820	0.910	32.945	-0.032	-0.032	0.000	0.000	0.000	0.000

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